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| SMILES: | s1cccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H14N5O4S/c20-4-7-10(21)11(22)14(23-7)19-6-17-9-12(15-5-16-13(9)19)18-8-2-1-3-24-8/h1-3,5-7,10-11,14,20-21H,4H2,(H,15,16,18)/q-1/t7-,10+,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.7841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.363 g/mol | logS: -2.89865 | SlogP: 0.7766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370254 | Sterimol/B1: 3.1356 | Sterimol/B2: 3.45896 | Sterimol/B3: 3.88065 | |||
| Sterimol/B4: 5.97746 | Sterimol/L: 17.2759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.141 | Positive charged surface: 339.584 | Negative charged surface: 206.558 | Volume: 290.25 | |||
| Hydrophobic surface: 344.88 | Hydrophilic surface: 201.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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