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| SMILES: | s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(OC)cc1)C1CC1 |
| InChI: | InChI=1/C23H28N2O3S/c1-28-19-12-8-16(9-13-19)22(23(27)24-17-5-2-3-6-17)25(18-10-11-18)21(26)15-20-7-4-14-29-20/h4,7-9,12-14,17-18,22H,2-3,5-6,10-11,15H2,1H3,(H,24,27)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=142.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.554 g/mol | logS: -4.79231 | SlogP: 4.18577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19923 | Sterimol/B1: 2.3214 | Sterimol/B2: 4.19933 | Sterimol/B3: 6.25888 | |||
| Sterimol/B4: 11.2895 | Sterimol/L: 16.7785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.039 | Positive charged surface: 452.749 | Negative charged surface: 246.29 | Volume: 404.25 | |||
| Hydrophobic surface: 620.328 | Hydrophilic surface: 78.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.