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| SMILES: | S(=O)(=O)(NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(C(C)C)C(OC)=O )c1cc(ccc1)C(F)(F)F |
| InChI: | InChI=1/C23H30F3N3O8S/c1-13(2)20(22(34)37-3)27-21(33)17-12-15(9-10-29(17)18(30)7-8-19(31)32)28-38(35,36)16-6-4-5-14(11-16)23(24,25)26/h4-6,11,13,15,17,20,28H,7-10,12H2,1-3H3,(H,27,33)(H,31,32)/p-1/t15-,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.4674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.558 g/mol | logS: -4.22999 | SlogP: 0.4987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119026 | Sterimol/B1: 2.30825 | Sterimol/B2: 4.45559 | Sterimol/B3: 4.53287 | |||
| Sterimol/B4: 12.586 | Sterimol/L: 16.5507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.769 | Positive charged surface: 444.158 | Negative charged surface: 367.611 | Volume: 472.625 | |||
| Hydrophobic surface: 446.98 | Hydrophilic surface: 364.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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