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| SMILES: | S(=O)(=O)(NC1CC2N(CC1)C(=O)C(NC2=O)CC1CCCCC1)c1cc(ccc1)C(F)( F)F |
| InChI: | InChI=1/C22H28F3N3O4S/c23-22(24,25)15-7-4-8-17(12-15)33(31,32)27-16-9-10-28-19(13-16)20(29)26-18(21(28)30)11-14-5-2-1-3-6-14/h4,7-8,12,14,16,18-19,27H,1-3,5-6,9-11,13H2,(H,26,29)/t16-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.8253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.543 g/mol | logS: -6.22282 | SlogP: 3.1236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764826 | Sterimol/B1: 2.40448 | Sterimol/B2: 4.3071 | Sterimol/B3: 5.90916 | |||
| Sterimol/B4: 7.01081 | Sterimol/L: 18.7926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.194 | Positive charged surface: 405.386 | Negative charged surface: 301.808 | Volume: 413.375 | |||
| Hydrophobic surface: 446.106 | Hydrophilic surface: 261.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.