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| SMILES: | S(CC(=O)NC1C2CC(C1)CC2)c1oc(nn1)-c1cc(NC(=O)C)ccc1 |
| InChI: | InChI=1/C19H22N4O3S/c1-11(24)20-15-4-2-3-14(9-15)18-22-23-19(26-18)27-10-17(25)21-16-8-12-5-6-13(16)7-12/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,20,24)(H,21,25)/t12-,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.8058 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: 0.0204116 | Sterimol/B1: 2.22602 | Sterimol/B2: 3.65552 | Sterimol/B3: 3.95351 | |||
| Sterimol/B4: 8.31343 | Sterimol/L: 20.45 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.725 | Positive charged surface: 412.737 | Negative charged surface: 260.988 | Volume: 356.25 | |||
| Hydrophobic surface: 478.743 | Hydrophilic surface: 194.982 | |||||
| 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.