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| SMILES: | s1cccc1CC(NC(=O)C1N(CCC(NS(=O)(=O)c2sccc2)C1)C(=O)COCC(=O)[O -])C(=O)N |
| InChI: | InChI=1/C21H26N4O8S3/c22-20(29)15(10-14-3-1-7-34-14)23-21(30)16-9-13(24-36(31,32)19-4-2-8-35-19)5-6-25(16)17(26)11-33-12-18(27)28/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H2,22,29)(H,23,30)(H,27,28)/p-1/t13-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.649 g/mol | logS: -4.29293 | SlogP: -1.57323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104936 | Sterimol/B1: 3.65714 | Sterimol/B2: 5.24585 | Sterimol/B3: 5.98767 | |||
| Sterimol/B4: 7.92503 | Sterimol/L: 17.8149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.506 | Positive charged surface: 356.331 | Negative charged surface: 381.175 | Volume: 463.75 | |||
| Hydrophobic surface: 458.201 | Hydrophilic surface: 279.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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