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| SMILES: | S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)Nc1ccccc1)CO |
| InChI: | InChI=1/C19H25N3O4S/c1-19(2,3)27-16-15(24)13(11-23)26-17(16)22-10-9-14(21-18(22)25)20-12-7-5-4-6-8-12/h4-10,13,15-17,23-24H,11H2,1-3H3,(H,20,21,25)/t13-,15+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.492 g/mol | logS: -3.96633 | SlogP: 2.4247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104242 | Sterimol/B1: 3.1021 | Sterimol/B2: 3.66347 | Sterimol/B3: 4.35534 | |||
| Sterimol/B4: 8.19129 | Sterimol/L: 16.1221 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.309 | Positive charged surface: 415.127 | Negative charged surface: 217.182 | Volume: 362.625 | |||
| Hydrophobic surface: 447.14 | Hydrophilic surface: 185.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.