Table 3 Docking score, binding energy, and Lipinski’s rule scan results for selected compounds
PubChem ID | S-score | RMSD | Binding energy kcal/mol | Lipinski’s drug-likeness score |
|---|---|---|---|---|
CID123624208 | − 12.2589 | 0.4971 | − 20.812 | MW = 309.282, LogP = − 1.247, H-bond donors = 6, H-bond acceptors = 4, and tPSA = 168.820 |
CID11687749 | − 12.7751 | 0.9957 | − 19.601 | MW = 279.30, LogP = − 1.247, H-bond donor = 6, H-bond acceptor = 4, tpSA = 140.31 |