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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1OCC)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H25N3O4S/c1-2-30-20-12-4-3-11-19(20)25-23(27)18-10-7-15-26(16-18)31(28,29)21-13-5-8-17-9-6-14-24-22(17)21/h3-6,8-9,11-14,18H,2,7,10,15-16H2,1H3,(H,25,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.536 g/mol | logS: -4.56986 | SlogP: 3.6729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150499 | Sterimol/B1: 2.08176 | Sterimol/B2: 4.94604 | Sterimol/B3: 5.41673 | |||
| Sterimol/B4: 8.92339 | Sterimol/L: 15.5667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.72 | Positive charged surface: 441.54 | Negative charged surface: 252.031 | Volume: 403.25 | |||
| Hydrophobic surface: 581.698 | Hydrophilic surface: 116.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.