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| SMILES: | s1c(nnc1NC(=O)C(NC(=O)CC(CC(C)(C)C)C)C)-c1cc(OC)ccc1 |
| InChI: | InChI=1/C21H30N4O3S/c1-13(12-21(3,4)5)10-17(26)22-14(2)18(27)23-20-25-24-19(29-20)15-8-7-9-16(11-15)28-6/h7-9,11,13-14H,10,12H2,1-6H3,(H,22,26)(H,23,25,27)/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.95 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.562 g/mol | logS: -8.06145 | SlogP: 4.1193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0210075 | Sterimol/B1: 1.969 | Sterimol/B2: 4.53129 | Sterimol/B3: 5.13097 | |||
| Sterimol/B4: 5.33295 | Sterimol/L: 24.1021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.338 | Positive charged surface: 475.523 | Negative charged surface: 262.815 | Volume: 406.625 | |||
| Hydrophobic surface: 520.456 | Hydrophilic surface: 217.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.