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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CC(=O)Nc2ccc(S(=O)([O-])=[NH]) cc2)cc1 |
| InChI: | InChI=1/C15H16N4O6S2/c16-26(22,23)12-5-1-10(2-6-12)18-14(20)9-15(21)19-11-3-7-13(8-4-11)27(17,24)25/h1-8H,9H2,(H6,16,17,18,19,20,21,22,23,24,25)/p-2 |
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Potential Energy Epot(MMFF94)=47.0853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.431 g/mol | logS: -3.96732 | SlogP: 0.5971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738469 | Sterimol/B1: 2.62684 | Sterimol/B2: 4.63529 | Sterimol/B3: 4.856 | |||
| Sterimol/B4: 5.62333 | Sterimol/L: 19.2866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.89 | Positive charged surface: 252.048 | Negative charged surface: 378.841 | Volume: 326.875 | |||
| Hydrophobic surface: 342.413 | Hydrophilic surface: 288.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | ||||
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