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| SMILES: | S(OCC1OC(n2nnc3c2ncnc3N)C([O-])C1O)(=O)(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C16H17N6O6S/c1-8-2-4-9(5-3-8)29(25,26)27-6-10-12(23)13(24)16(28-10)22-15-11(20-21-22)14(17)18-7-19-15/h2-5,7,10,12-13,16,23H,6H2,1H3,(H2,17,18,19)/q-1/t10-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.5027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.414 g/mol | logS: -3.25233 | SlogP: -0.32968 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062408 | Sterimol/B1: 2.56061 | Sterimol/B2: 3.93325 | Sterimol/B3: 5.54418 | |||
| Sterimol/B4: 7.1175 | Sterimol/L: 18.4597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.574 | Positive charged surface: 359.654 | Negative charged surface: 288.921 | Volume: 343.875 | |||
| Hydrophobic surface: 312.793 | Hydrophilic surface: 335.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | 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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