S2. Descriptors used in the QSAR modeling NO. Descriptors Unit Selection reasons et Hydrophobic interactions (Bhal al., 2007; Kah and Brown, 2008; 1 log distribution coefficient cm3/mol D n-octanol/water Yang et al., 2013) 2 the most positive net atomic charge on a hydrogen atom a.c.u. qH+ hydrogen bonding the most negative net atomic charge on a oxygen atom and its 3 a.c.u. chemical form adjusted descriptor et electrostatic interactions (Yang al., 2013, 2017) the most negative net atomic charge on a nitrogen atom and its 4 a.c.u. chemical form adjusted descriptor the most positive net atomic charge on a carbon atom and its 5 , adj a.c.u. qC+ qC+ chemical form adjusted descriptor the most negative net atomic charge on a carbon atom and its 6 a.c.u. chemical form adjusted descriptor the most positive values of the molecular surface potential and its 7 max, max-adj eV Vs, Vs, chemical form adjusted descriptor the most negative values of the molecular surface potential and its 8 min, min-adj eV Vs, Vs, chemical form adjusted descriptor the averages of the positive potentials on the molecular surface 9 eV Vs- ,Vs--adj and its chemical form adjusted descriptor the averages of the negative potentials on the molecular surface 10 eV Vs+, Vs+-adj and its chemical form adjusted descriptor the average potentials on the molecular surface 11 eV Vs,aver the average deviation of surface potential 12 eV Π
S2. Descriptors used in the QSAR modeling NO. Descriptors Unit Selection reasons 1 log D n-octanol/water distribution coefficient cm3/mol Hydrophobic interactions (Bhal et al., 2007; Kah and Brown, 2008; Yang et al., 2013) 2 qH+ the most positive net atomic charge on a hydrogen atom a.c.u. hydrogen bonding electrostatic interactions (Yang et al., 2013, 2017) 3 the most negative net atomic charge on a oxygen atom and its chemical form adjusted descriptor a.c.u. 4 the most negative net atomic charge on a nitrogen atom and its chemical form adjusted descriptor a.c.u. 5 qC+ , qC+ adj the most positive net atomic charge on a carbon atom and its chemical form adjusted descriptor a.c.u. 6 the most negative net atomic charge on a carbon atom and its chemical form adjusted descriptor a.c.u. 7 Vs, max, Vs, max-adj the most positive values of the molecular surface potential and its chemical form adjusted descriptor eV 8 Vs, min, Vs, min-adj the most negative values of the molecular surface potential and its chemical form adjusted descriptor eV 9 Vs- ,Vs--adj the averages of the positive potentials on the molecular surface and its chemical form adjusted descriptor eV 10 Vs+, Vs+-adj the averages of the negative potentials on the molecular surface and its chemical form adjusted descriptor eV 11 Vs,aver the average potentials on the molecular surface eV 12 Π the average deviation of surface potential eV
1-s2.0-S0147651317303470-mmc1.docx