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| SMILES: | S(=O)(=O)([O-])c1cc(NC(=O)c2ccccc2)c2c(c1)cc(S(=O)(=O)[O-])c c2O |
| InChI: | InChI=1/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)/p-2 |
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Potential Energy Epot(MMFF94)=72.962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.406 g/mol | logS: -5.11398 | SlogP: 1.6059 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0276569 | Sterimol/B1: 3.34393 | Sterimol/B2: 3.45393 | Sterimol/B3: 4.82227 | |||
| Sterimol/B4: 8.00766 | Sterimol/L: 15.9162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.281 | Positive charged surface: 201.237 | Negative charged surface: 379.61 | Volume: 320.625 | |||
| Hydrophobic surface: 306.824 | Hydrophilic surface: 285.457 | |||||
| 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: 1 | ||||
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