Molecular data set for current study were taken from literature reported by Telvekar et al. . All the 24 structures of benzothiazole derivatives were drawn using 2D builder module of Vlife MDS 4.3. These 2D structures were converted into 3D via using V life engine platform. Geometry and structures of 3D molecules were optimized via energy minimization process using Merck molecular force field (MMFF) and Gasteiger charges. A common template which is a representative of the entire molecules under study was prepared with the presence of a dummy atom (X) at the substitution site.