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| SMILES: | s1cc(nc1NC(=O)CSc1[n+](c2c([nH]1)cc(S(=O)([O-])=[NH])cc2)CCC C)-c1ccccc1 |
| InChI: | InChI=1/C22H23N5O3S3/c1-2-3-11-27-19-10-9-16(33(23,29)30)12-17(19)25-22(27)32-14-20(28)26-21-24-18(13-31-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11,14H2,1H3,(H3,23,24,26,28,29,30) |
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Potential Energy Epot(MMFF94)=22.6002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.656 g/mol | logS: -8.45552 | SlogP: 4.3478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0317318 | Sterimol/B1: 2.26256 | Sterimol/B2: 2.50775 | Sterimol/B3: 5.04799 | |||
| Sterimol/B4: 12.2422 | Sterimol/L: 21.2045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.646 | Positive charged surface: 422.263 | Negative charged surface: 372.383 | Volume: 441 | |||
| Hydrophobic surface: 531.84 | Hydrophilic surface: 262.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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