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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(NC(=O)C)ccc1 |
| InChI: | InChI=1/C17H19N3O4S/c1-12(21)20-15-4-2-3-14(11-15)17(22)19-10-9-13-5-7-16(8-6-13)25(18,23)24/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24) |
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Potential Energy Epot(MMFF94)=44.6234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.422 g/mol | logS: -3.79644 | SlogP: 1.26487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0272222 | Sterimol/B1: 2.45656 | Sterimol/B2: 3.63896 | Sterimol/B3: 3.64679 | |||
| Sterimol/B4: 7.60065 | Sterimol/L: 20.7489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.63 | Positive charged surface: 356.608 | Negative charged surface: 274.022 | Volume: 325.625 | |||
| Hydrophobic surface: 401.546 | Hydrophilic surface: 229.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
