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| SMILES: | S(=O)(=O)([O-])c1cc(O)c2cc(NC(=O)Nc3cc4c(cc(S(=O)(=O)[O-])cc 4O)cc3)ccc2c1 |
| InChI: | InChI=1/C21H16N2O9S2/c24-19-9-15(33(27,28)29)5-11-1-3-13(7-17(11)19)22-21(26)23-14-4-2-12-6-16(34(30,31)32)10-20(25)18(12)8-14/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)/p-2 |
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Potential Energy Epot(MMFF94)=70.5562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.48 g/mol | logS: -6.52709 | SlogP: 2.8564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00368662 | Sterimol/B1: 2.78083 | Sterimol/B2: 3.1058 | Sterimol/B3: 3.22163 | |||
| Sterimol/B4: 6.3602 | Sterimol/L: 23.0489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.268 | Positive charged surface: 265.995 | Negative charged surface: 414.017 | Volume: 390 | |||
| Hydrophobic surface: 329.257 | Hydrophilic surface: 371.011 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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