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| SMILES: | S(CC1OC(n2c3NC=NC(=O)c3nc2)C([O-])C1O)C |
| InChI: | InChI=1/C11H13N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16H,2H2,1H3,(H,12,13,18)/q-1/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.0419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.315 g/mol | logS: -1.88067 | SlogP: -0.007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911311 | Sterimol/B1: 2.29131 | Sterimol/B2: 2.84972 | Sterimol/B3: 3.97018 | |||
| Sterimol/B4: 6.69412 | Sterimol/L: 13.9839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.471 | Positive charged surface: 286.189 | Negative charged surface: 193.282 | Volume: 245.5 | |||
| Hydrophobic surface: 247.147 | Hydrophilic surface: 232.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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