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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(NC(OCCCC)=O)(C(F)(F)F)C(F)(F)F) cc1 |
| InChI: | InChI=1/C18H19F6N5O4S/c1-2-3-11-33-15(30)28-16(17(19,20)21,18(22,23)24)27-12-5-7-13(8-6-12)34(31,32)29-14-25-9-4-10-26-14/h4-10,27H,2-3,11H2,1H3,(H,28,30)(H,25,26,29) |
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Potential Energy Epot(MMFF94)=75.808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.435 g/mol | logS: -5.86331 | SlogP: 4.8763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140804 | Sterimol/B1: 2.63246 | Sterimol/B2: 3.78828 | Sterimol/B3: 4.07852 | |||
| Sterimol/B4: 10.0961 | Sterimol/L: 14.4926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.139 | Positive charged surface: 317.842 | Negative charged surface: 324.297 | Volume: 389.875 | |||
| Hydrophobic surface: 311.146 | Hydrophilic surface: 330.993 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.