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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(=O)Nc1cc(ccc1)C |
| InChI: | InChI=1/C17H19N3O4S/c1-12-3-2-4-14(11-12)20-17(22)16(21)19-10-9-13-5-7-15(8-6-13)25(18,23)24/h2-8,11H,9-10H2,1H3,(H4,18,19,20,21,22,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=58.906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.414 g/mol | logS: -4.31383 | SlogP: 1.26399 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.014539 | Sterimol/B1: 2.32405 | Sterimol/B2: 3.10102 | Sterimol/B3: 3.25478 | |||
| Sterimol/B4: 6.11498 | Sterimol/L: 20.8132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.386 | Positive charged surface: 325.936 | Negative charged surface: 297.449 | Volume: 326.5 | |||
| Hydrophobic surface: 425.054 | Hydrophilic surface: 198.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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