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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CN2C(=O)C(NC2=O)CCc2ccccc2)cc1 |
| InChI: | InChI=1/C19H20N4O5S/c20-29(27,28)15-9-7-14(8-10-15)21-17(24)12-23-18(25)16(22-19(23)26)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11-12H2,(H4,20,21,22,24,26,27,28)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.6657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.45 g/mol | logS: -4.31306 | SlogP: 1.14987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393933 | Sterimol/B1: 2.21586 | Sterimol/B2: 3.93272 | Sterimol/B3: 4.35454 | |||
| Sterimol/B4: 5.43214 | Sterimol/L: 22.5404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.415 | Positive charged surface: 347.941 | Negative charged surface: 337.474 | Volume: 362.25 | |||
| Hydrophobic surface: 435.267 | Hydrophilic surface: 250.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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