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| SMILES: | s1cccc1C(=O)NC1(C2=C(N(CC3OCCC3)C1=O)CC(CC2=O)(C)C)C(F)(F)F |
| InChI: | InChI=1/C21H23F3N2O4S/c1-19(2)9-13-16(14(27)10-19)20(21(22,23)24,25-17(28)15-6-4-8-31-15)18(29)26(13)11-12-5-3-7-30-12/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,25,28)/t12-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.7331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.485 g/mol | logS: -5.38831 | SlogP: 3.8633 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.21392 | Sterimol/B1: 3.22588 | Sterimol/B2: 4.04638 | Sterimol/B3: 6.17552 | |||
| Sterimol/B4: 7.02133 | Sterimol/L: 16.6964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.585 | Positive charged surface: 360.281 | Negative charged surface: 285.305 | Volume: 385.375 | |||
| Hydrophobic surface: 477.294 | Hydrophilic surface: 168.291 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.