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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=S)Nc2ncn(n2)Cc2cc(ccc2)C(F)(F)F)cc1 |
| InChI: | InChI=1/C17H15F3N6O2S2/c18-17(19,20)12-3-1-2-11(8-12)9-26-10-22-15(25-26)24-16(29)23-13-4-6-14(7-5-13)30(21,27)28/h1-8,10H,9H2,(H2,21,27,28)(H2,23,24,25,29) |
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Potential Energy Epot(MMFF94)=100.229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.473 g/mol | logS: -6.614 | SlogP: 3.3794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589956 | Sterimol/B1: 2.49507 | Sterimol/B2: 3.67416 | Sterimol/B3: 4.99846 | |||
| Sterimol/B4: 6.13167 | Sterimol/L: 20.4674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.449 | Positive charged surface: 338.062 | Negative charged surface: 344.387 | Volume: 357.875 | |||
| Hydrophobic surface: 317.909 | Hydrophilic surface: 364.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
