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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC(=O)c1occc1)C |
| InChI: | InChI=1/C16H19N3O5S/c1-11(19-16(21)14-3-2-10-24-14)15(20)18-9-8-12-4-6-13(7-5-12)25(17,22)23/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.2984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.41 g/mol | logS: -3.83834 | SlogP: 0.40417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0346004 | Sterimol/B1: 2.1802 | Sterimol/B2: 2.82032 | Sterimol/B3: 4.5257 | |||
| Sterimol/B4: 6.9451 | Sterimol/L: 21.4339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.508 | Positive charged surface: 346.587 | Negative charged surface: 293.92 | Volume: 322.375 | |||
| Hydrophobic surface: 396.787 | Hydrophilic surface: 243.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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