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| SMILES: | S(SCC(NC(=O)Cc1ccccc1)C(=O)[O-])CC(NC(=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O6S2/c25-19(11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t17-,18+ |
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Potential Energy Epot(MMFF94)=87.9472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.558 g/mol | logS: -6.20268 | SlogP: -0.67746 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0491301 | Sterimol/B1: 2.90956 | Sterimol/B2: 4.30839 | Sterimol/B3: 4.77036 | |||
| Sterimol/B4: 9.23207 | Sterimol/L: 19.1666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.355 | Positive charged surface: 385.548 | Negative charged surface: 382.807 | Volume: 426.375 | |||
| Hydrophobic surface: 506.232 | Hydrophilic surface: 262.123 | |||||
| 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: 0 | ||||
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