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| SMILES: | S(SCC(NC(=O)c1ccccc1)C(=O)[O-])CC(NC(=O)c1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-2/t15-,16+ |
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Potential Energy Epot(MMFF94)=82.1795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.504 g/mol | logS: -6.07974 | SlogP: -0.5352 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.321519 | Sterimol/B1: 2.93646 | Sterimol/B2: 4.39281 | Sterimol/B3: 6.64275 | |||
| Sterimol/B4: 8.67972 | Sterimol/L: 12.5408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.295 | Positive charged surface: 289.814 | Negative charged surface: 354.481 | Volume: 392 | |||
| Hydrophobic surface: 373.196 | Hydrophilic surface: 271.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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