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| SMILES: | S=C(NC1CCCC(C)C1C)c1cc(OC)c(OCc2ccccc2)cc1 |
| InChI: | InChI=1/C23H29NO2S/c1-16-8-7-11-20(17(16)2)24-23(27)19-12-13-21(22(14-19)25-3)26-15-18-9-5-4-6-10-18/h4-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-3H3,(H,24,27)/t16-,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.556 g/mol | logS: -6.82276 | SlogP: 5.6304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617037 | Sterimol/B1: 3.69911 | Sterimol/B2: 4.584 | Sterimol/B3: 5.0053 | |||
| Sterimol/B4: 5.60226 | Sterimol/L: 20.3728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.47 | Positive charged surface: 450.743 | Negative charged surface: 239.727 | Volume: 391.125 | |||
| Hydrophobic surface: 585.227 | Hydrophilic surface: 105.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.