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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(NC(=O)C)Cc2ccccc2)cc1 |
| InChI: | InChI=1/C17H19N3O4S/c1-12(21)19-16(11-13-5-3-2-4-6-13)17(22)20-14-7-9-15(10-8-14)25(18,23)24/h2-10,16H,11H2,1H3,(H4,18,19,20,21,22,23,24)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.414 g/mol | logS: -3.84727 | SlogP: 1.34407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0428982 | Sterimol/B1: 2.33067 | Sterimol/B2: 2.61575 | Sterimol/B3: 3.7916 | |||
| Sterimol/B4: 8.47505 | Sterimol/L: 17.9392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.902 | Positive charged surface: 301.314 | Negative charged surface: 300.588 | Volume: 324.25 | |||
| Hydrophobic surface: 428.116 | Hydrophilic surface: 173.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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