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| SMILES: | S=C1NC(=O)N(C=C1)C1OC(COP(=O)([O-])[O-])C(O)C1O |
| InChI: | InChI=1/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/p-2/t4-,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=12.3415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.233 g/mol | logS: -1.05555 | SlogP: -3.9255 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0874598 | Sterimol/B1: 2.50903 | Sterimol/B2: 3.51864 | Sterimol/B3: 3.98215 | |||
| Sterimol/B4: 6.95139 | Sterimol/L: 15.6305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.848 | Positive charged surface: 200.889 | Negative charged surface: 295.959 | Volume: 246 | |||
| Hydrophobic surface: 143.413 | Hydrophilic surface: 353.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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