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| SMILES: | SC=1NC(=O)c2c3c(ncnc3N)n(c2N=1)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C13H14N6O5S/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/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,23,25)/t3-,6+,7+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.0971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.358 g/mol | logS: -3.46769 | SlogP: -1.6188 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609073 | Sterimol/B1: 2.29466 | Sterimol/B2: 3.00632 | Sterimol/B3: 3.72271 | |||
| Sterimol/B4: 9.3896 | Sterimol/L: 12.6364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.674 | Positive charged surface: 346.401 | Negative charged surface: 170.527 | Volume: 285 | |||
| Hydrophobic surface: 149.58 | Hydrophilic surface: 373.094 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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Ions/Tautomers related molecules
