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| SMILES: | S(CC(=O)NC1C2CC(C1)CC2)c1oc(nn1)-c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C19H22N4O3S/c1-11(24)20-15-6-4-13(5-7-15)18-22-23-19(26-18)27-10-17(25)21-16-9-12-2-3-14(16)8-12/h4-7,12,14,16H,2-3,8-10H2,1H3,(H,20,24)(H,21,25)/t12-,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.5898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.476 g/mol | logS: -6.92794 | SlogP: 3.0919 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0141808 | Sterimol/B1: 2.93399 | Sterimol/B2: 3.28966 | Sterimol/B3: 3.76147 | |||
| Sterimol/B4: 4.65963 | Sterimol/L: 23.7211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.298 | Positive charged surface: 419.742 | Negative charged surface: 256.556 | Volume: 355.5 | |||
| Hydrophobic surface: 476.981 | Hydrophilic surface: 199.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.