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| SMILES: | SC1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H12N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(19)4(1-16)18-10/h2-4,6-7,10,16,19H,1H2,(H2,11,12,13)/q-1/t4-,6-,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.304 g/mol | logS: -2.2252 | SlogP: -0.5088 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108982 | Sterimol/B1: 3.17962 | Sterimol/B2: 3.22003 | Sterimol/B3: 4.83056 | |||
| Sterimol/B4: 5.52547 | Sterimol/L: 13.3624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 451.851 | Positive charged surface: 295.377 | Negative charged surface: 156.474 | Volume: 234.25 | |||
| Hydrophobic surface: 171.557 | Hydrophilic surface: 280.294 | |||||
| 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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