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| SMILES: | SC=1NC(=O)c2c3c(ncnc3N)n(c2N=1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H13N6O5S/c14-8-4-5-10(17-13(25)18-11(5)23)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,20-21H,1H2,(H2,14,15,16)(H2,17,18,23,25)/q-1/t3-,6+,7-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.8327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.35 g/mol | logS: -3.53921 | SlogP: -1.1806 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.087916 | Sterimol/B1: 2.29899 | Sterimol/B2: 3.80664 | Sterimol/B3: 3.89922 | |||
| Sterimol/B4: 9.68269 | Sterimol/L: 12.8304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.771 | Positive charged surface: 305.874 | Negative charged surface: 208.543 | Volume: 286.75 | |||
| Hydrophobic surface: 158.976 | Hydrophilic surface: 360.795 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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