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| SMILES: | S1(=O)(=O)CC(NC(C(=O)Nc2cc(ccc2C)C)c2ccccc2)CC1 |
| InChI: | InChI=1/C20H24N2O3S/c1-14-8-9-15(2)18(12-14)22-20(23)19(16-6-4-3-5-7-16)21-17-10-11-26(24,25)13-17/h3-9,12,17,19,21H,10-11,13H2,1-2H3,(H,22,23)/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.489 g/mol | logS: -4.21798 | SlogP: 2.85544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198829 | Sterimol/B1: 2.46031 | Sterimol/B2: 3.0742 | Sterimol/B3: 7.15978 | |||
| Sterimol/B4: 8.54846 | Sterimol/L: 15.5919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.912 | Positive charged surface: 366.653 | Negative charged surface: 275.259 | Volume: 354.25 | |||
| Hydrophobic surface: 536.249 | Hydrophilic surface: 105.663 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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