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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1cc(F)c(cc1)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C21H20FN3O3S/c1-14-9-10-16(13-17(14)22)24-21(26)18-7-4-12-25(18)29(27,28)19-8-2-5-15-6-3-11-23-20(15)19/h2-3,5-6,8-11,13,18H,4,7,12H2,1H3,(H,24,26)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.0891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.473 g/mol | logS: -4.89124 | SlogP: 3.47412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121776 | Sterimol/B1: 3.03126 | Sterimol/B2: 4.83189 | Sterimol/B3: 5.66032 | |||
| Sterimol/B4: 5.98157 | Sterimol/L: 17.4635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.993 | Positive charged surface: 372.265 | Negative charged surface: 261.56 | Volume: 365.125 | |||
| Hydrophobic surface: 566.902 | Hydrophilic surface: 72.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.