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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC1CCCc2c1cccc2 |
| InChI: | InChI=1/C20H25N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-20(24)14-23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-11,19,23H,3,5,7,12-14H2,(H,22,24)(H2,21,25,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.7118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.504 g/mol | logS: -4.25479 | SlogP: 1.75534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.026749 | Sterimol/B1: 2.72334 | Sterimol/B2: 3.79558 | Sterimol/B3: 3.81774 | |||
| Sterimol/B4: 7.28224 | Sterimol/L: 21.6621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.889 | Positive charged surface: 420.021 | Negative charged surface: 252.868 | Volume: 365.125 | |||
| Hydrophobic surface: 481.195 | Hydrophilic surface: 191.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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