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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCOc1cc(ccc1)C(F)(F)F)CS(=O)(=O)C 2 |
| InChI: | InChI=1/C21H20F3N3O4S2/c22-21(23,24)14-2-1-3-16(10-14)31-9-8-25-19(28)13-4-6-15(7-5-13)26-20-27-17-11-33(29,30)12-18(17)32-20/h1-7,10,17-18H,8-9,11-12H2,(H,25,28)(H,26,27)/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=109.401 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.534 g/mol | logS: -6.18583 | SlogP: 3.506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430278 | Sterimol/B1: 3.19899 | Sterimol/B2: 5.05602 | Sterimol/B3: 5.52614 | |||
| Sterimol/B4: 5.58687 | Sterimol/L: 21.3583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.078 | Positive charged surface: 368.743 | Negative charged surface: 363.335 | Volume: 403.625 | |||
| Hydrophobic surface: 445.756 | Hydrophilic surface: 286.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.