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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCc2c1cccc2)c1ccccc1C(F)(F)F |
| InChI: | InChI=1/C23H25F3N2O3S/c24-23(25,26)19-9-3-4-11-21(19)32(30,31)28-14-12-17(13-15-28)22(29)27-20-10-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-9,11,17,20H,5,7,10,12-15H2,(H,27,29)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.6609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.524 g/mol | logS: -5.50518 | SlogP: 4.70687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481346 | Sterimol/B1: 2.50242 | Sterimol/B2: 2.85316 | Sterimol/B3: 4.70244 | |||
| Sterimol/B4: 7.58078 | Sterimol/L: 19.1206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.641 | Positive charged surface: 378.689 | Negative charged surface: 290.953 | Volume: 403.375 | |||
| Hydrophobic surface: 520.364 | Hydrophilic surface: 149.277 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.