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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C23H28N2O3S/c26-23(24-22-14-8-10-18-9-3-4-13-21(18)22)19-11-7-12-20(17-19)29(27,28)25-15-5-1-2-6-16-25/h3-4,7,9,11-13,17,22H,1-2,5-6,8,10,14-16H2,(H,24,26)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.0186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.554 g/mol | logS: -5.06925 | SlogP: 4.15417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800838 | Sterimol/B1: 2.17127 | Sterimol/B2: 2.61538 | Sterimol/B3: 5.83137 | |||
| Sterimol/B4: 7.16626 | Sterimol/L: 18.9305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.3 | Positive charged surface: 421.406 | Negative charged surface: 246.895 | Volume: 394.375 | |||
| Hydrophobic surface: 592.526 | Hydrophilic surface: 75.774 | |||||
| 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.