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| SMILES: | S(OCC1(F)OC(n2c3ncnc(N)c3nc2)C(O)C1[O-])(=O)(=O)N |
| InChI: | InChI=1/C10H12FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18H,1H2,(H2,12,14,15)(H2,13,20,21)/q-1/t5-,6+,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=0.926309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.306 g/mol | logS: -2.06804 | SlogP: -1.5014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0671953 | Sterimol/B1: 2.55482 | Sterimol/B2: 3.07352 | Sterimol/B3: 4.69682 | |||
| Sterimol/B4: 5.49668 | Sterimol/L: 16.7927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.708 | Positive charged surface: 313.328 | Negative charged surface: 220.379 | Volume: 264.5 | |||
| Hydrophobic surface: 135.872 | Hydrophilic surface: 397.836 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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