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| SMILES: | s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C20H22N2O3S/c1-14-6-8-15(9-7-14)19(23)22-18(12-17-5-3-11-26-17)20(24)21-13-16-4-2-10-25-16/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,21,24)(H,22,23)/b18-12+/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.473 g/mol | logS: -5.01846 | SlogP: 3.12262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0501492 | Sterimol/B1: 3.38719 | Sterimol/B2: 4.3238 | Sterimol/B3: 4.62275 | |||
| Sterimol/B4: 7.56354 | Sterimol/L: 16.9672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.366 | Positive charged surface: 404.314 | Negative charged surface: 242.052 | Volume: 350.125 | |||
| Hydrophobic surface: 579.327 | Hydrophilic surface: 67.039 | |||||
| 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.