Rechargeable lithium-sulfur batteries are one of the most promising candidates for next-generation energy storage systems with high theoretical specific capacity and energy density, but there is some major challenge in the application of theirs. Among them, the main issue is the shuttle reaction caused by the dissolution of lithium polysulfides into the electrolyte. Recently, nitrogen-doped carbon materials are attracting attention as inhibitors for the shuttle reaction. However, according to our humble opinion, it is not easy to control the nitrogen doping configurations of nitrogen-doped carbon materials as wish. The nitrogen doping configurations of nitrogen-doped graphene are very similar to the structure of some organic compounds, especially metal-free phthalocyanine. From this, density functional theory calculations are performed for the bound configurations between lithium polysulfides and metal-free phthalocyanine to assess the availability of metal-free phthalocyanine as an inhibitor for the shuttle reaction. The results show that metal-free phthalocyanine has sufficient potential to be used as an anchoring material for lithium polysulfides.