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| SMILES: | S(=O)(=O)([O-])c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(S(=O)(=O)[O -])cc2)cc1 |
| InChI: | InChI=1/C20H16N2O8S2/c23-19(21-15-4-8-17(9-5-15)31(25,26)27)13-2-1-3-14(12-13)20(24)22-16-6-10-18(11-7-16)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)=91.5023 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: 0.0197434 | Sterimol/B1: 2.57303 | Sterimol/B2: 3.03486 | Sterimol/B3: 3.04979 | |||
| Sterimol/B4: 7.24326 | Sterimol/L: 23.2696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.363 | Positive charged surface: 259.347 | Negative charged surface: 442.016 | Volume: 376.5 | |||
| Hydrophobic surface: 394.513 | Hydrophilic surface: 306.85 | |||||
| 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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