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| SMILES: | S(=O)([O-])(=[NH])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,(H4,21,23,24,25,27,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=56.1837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.465 g/mol | logS: -6.63839 | SlogP: 3.7036 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0306687 | Sterimol/B1: 2.5504 | Sterimol/B2: 3.96835 | Sterimol/B3: 4.00663 | |||
| Sterimol/B4: 6.70751 | Sterimol/L: 21.8774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.74 | Positive charged surface: 291.28 | Negative charged surface: 390.459 | Volume: 361.625 | |||
| Hydrophobic surface: 338.418 | Hydrophilic surface: 343.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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