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| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/p-1/t11-,12+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=21.2254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.467 g/mol | logS: -2.29721 | SlogP: 0.1387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0229165 | Sterimol/B1: 2.5354 | Sterimol/B2: 2.70099 | Sterimol/B3: 4.36423 | |||
| Sterimol/B4: 6.17391 | Sterimol/L: 23.0135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.909 | Positive charged surface: 461.159 | Negative charged surface: 201.75 | Volume: 336.875 | |||
| Hydrophobic surface: 360.607 | Hydrophilic surface: 302.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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