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| SMILES: | S=C1NC(=O)Nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H13N6O5S/c14-8-4-5-10(17-13(23)18-11(5)25)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)=19.6693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.35 g/mol | logS: -3.49452 | SlogP: -1.0307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389849 | Sterimol/B1: 2.44016 | Sterimol/B2: 2.97488 | Sterimol/B3: 3.05143 | |||
| Sterimol/B4: 9.55518 | Sterimol/L: 14.2197 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.088 | Positive charged surface: 301.64 | Negative charged surface: 202.216 | Volume: 284 | |||
| Hydrophobic surface: 163.304 | Hydrophilic surface: 344.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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