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| SMILES: | s1cc(nc1C1OC2C(OP(OC2)(=O)[O-])C1O)C(=O)N |
| InChI: | InChI=1/C9H11N2O7PS/c10-8(13)3-2-20-9(11-3)7-5(12)6-4(17-7)1-16-19(14,15)18-6/h2,4-7,12H,1H2,(H2,10,13)(H,14,15)/p-1/t4-,5+,6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.7904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.226 g/mol | logS: -0.70445 | SlogP: -2.0481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113659 | Sterimol/B1: 2.38113 | Sterimol/B2: 3.14001 | Sterimol/B3: 4.76168 | |||
| Sterimol/B4: 5.53317 | Sterimol/L: 15.1503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.388 | Positive charged surface: 248.521 | Negative charged surface: 224.866 | Volume: 233 | |||
| Hydrophobic surface: 183.847 | Hydrophilic surface: 289.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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