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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C(F)(F)F |
| InChI: | InChI=1/C11H11F3N5O3S/c12-11(13,14)23-1-4-6(20)7(21)10(22-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20H,1H2,(H2,15,16,17)/q-1/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.9461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.301 g/mol | logS: -3.36757 | SlogP: 1.2343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117458 | Sterimol/B1: 2.51873 | Sterimol/B2: 4.92098 | Sterimol/B3: 5.1718 | |||
| Sterimol/B4: 5.93694 | Sterimol/L: 15.5949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.174 | Positive charged surface: 269.393 | Negative charged surface: 246.781 | Volume: 260 | |||
| Hydrophobic surface: 143.288 | Hydrophilic surface: 372.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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