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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(=O)C1CCCCC1 |
| InChI: | InChI=1/C17H25N3O4S/c18-25(23,24)15-8-6-13(7-9-15)10-11-19-16(21)12-20-17(22)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H4,18,19,20,21,22,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=37.8573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.462 g/mol | logS: -3.87057 | SlogP: 1.01337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278415 | Sterimol/B1: 2.92665 | Sterimol/B2: 3.10597 | Sterimol/B3: 4.34514 | |||
| Sterimol/B4: 5.33872 | Sterimol/L: 21.9958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.846 | Positive charged surface: 410.003 | Negative charged surface: 247.843 | Volume: 340.625 | |||
| Hydrophobic surface: 455.661 | Hydrophilic surface: 202.185 | |||||
| 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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