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| SMILES: | s1c-2c(cc1C(=O)NC1CCCC(C)C1C)COc1c-2cccc1 |
| InChI: | InChI=1/C20H23NO2S/c1-12-6-5-8-16(13(12)2)21-20(22)18-10-14-11-23-17-9-4-3-7-15(17)19(14)24-18/h3-4,7,9-10,12-13,16H,5-6,8,11H2,1-2H3,(H,21,22)/t12-,13-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.475 g/mol | logS: -6.09377 | SlogP: 5.1284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377543 | Sterimol/B1: 2.47486 | Sterimol/B2: 3.40849 | Sterimol/B3: 4.79565 | |||
| Sterimol/B4: 6.16245 | Sterimol/L: 17.9141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.523 | Positive charged surface: 364.488 | Negative charged surface: 226.035 | Volume: 332.375 | |||
| Hydrophobic surface: 494.688 | Hydrophilic surface: 95.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.