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| SMILES: | S(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)(=O)N |
| InChI: | InChI=1/C10H13N6O6S/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/h2-4,6-7,10,17H,1H2,(H2,11,13,14)(H2,12,19,20)/q-1/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.41388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.316 g/mol | logS: -1.68839 | SlogP: -2.2185 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107079 | Sterimol/B1: 2.46951 | Sterimol/B2: 5.03088 | Sterimol/B3: 5.17429 | |||
| Sterimol/B4: 5.77489 | Sterimol/L: 15.9567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.676 | Positive charged surface: 331.899 | Negative charged surface: 205.778 | Volume: 262.375 | |||
| Hydrophobic surface: 153.125 | Hydrophilic surface: 384.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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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