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| SMILES: | S(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)N |
| InChI: | InChI=1/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.4245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.324 g/mol | logS: -1.61687 | SlogP: -2.6567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666531 | Sterimol/B1: 2.7465 | Sterimol/B2: 3.84763 | Sterimol/B3: 3.99227 | |||
| Sterimol/B4: 5.32506 | Sterimol/L: 15.082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.918 | Positive charged surface: 356.91 | Negative charged surface: 164.009 | Volume: 260.625 | |||
| Hydrophobic surface: 128.861 | Hydrophilic surface: 392.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | 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: no related molecules available.