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| SMILES: | S(=O)(=O)(NC(C)C12CC3CC(C1)CC(C2)C3)c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C20H28N2O3S/c1-13(20-10-15-7-16(11-20)9-17(8-15)12-20)22-26(24,25)19-5-3-18(4-6-19)21-14(2)23/h3-6,13,15-17,22H,7-12H2,1-2H3,(H,21,23)/t13-,15-,16+,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.0449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.521 g/mol | logS: -5.47724 | SlogP: 3.5282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779146 | Sterimol/B1: 3.06308 | Sterimol/B2: 3.8494 | Sterimol/B3: 4.11272 | |||
| Sterimol/B4: 6.27763 | Sterimol/L: 18.0343 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.061 | Positive charged surface: 392 | Negative charged surface: 205.062 | Volume: 351.375 | |||
| Hydrophobic surface: 465.594 | Hydrophilic surface: 131.467 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.