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| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc2NC(=O)C(=O)Nc2cc1 |
| InChI: | InChI=1/C17H15N3O6S/c21-15-16(22)19-13-9-11(6-7-12(13)18-15)27(25,26)20-14(17(23)24)8-10-4-2-1-3-5-10/h1-7,9,14,20H,8H2,(H,18,21)(H,19,22)(H,23,24)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.4196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.38 g/mol | logS: -3.86154 | SlogP: -0.78333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.235503 | Sterimol/B1: 2.76088 | Sterimol/B2: 3.15519 | Sterimol/B3: 5.32864 | |||
| Sterimol/B4: 7.61102 | Sterimol/L: 14.3078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.273 | Positive charged surface: 243.538 | Negative charged surface: 275.735 | Volume: 320.375 | |||
| Hydrophobic surface: 242.448 | Hydrophilic surface: 276.825 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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