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| SMILES: | S(=O)(=O)([O-])c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(S(=O)(=O)[O -])cc2)cc1 |
| InChI: | InChI=1/C20H16N2O8S2/c23-19(21-15-5-9-17(10-6-15)31(25,26)27)13-1-2-14(4-3-13)20(24)22-16-7-11-18(12-8-16)32(28,29)30/h1-12H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)/p-2 |
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Potential Energy Epot(MMFF94)=94.325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.47 g/mol | logS: -5.56804 | SlogP: 1.9994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223475 | Sterimol/B1: 2.43137 | Sterimol/B2: 3.05863 | Sterimol/B3: 3.29566 | |||
| Sterimol/B4: 6.38718 | Sterimol/L: 23.6533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.887 | Positive charged surface: 254.93 | Negative charged surface: 444.956 | Volume: 377.25 | |||
| Hydrophobic surface: 392.803 | Hydrophilic surface: 307.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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