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| SMILES: | S(C)c1ncnc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1O |
| InChI: | InChI=1/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.5662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.286 g/mol | logS: -2.19382 | SlogP: -2.962 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524183 | Sterimol/B1: 3.13684 | Sterimol/B2: 3.80282 | Sterimol/B3: 3.83039 | |||
| Sterimol/B4: 5.00948 | Sterimol/L: 17.5986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.042 | Positive charged surface: 303.911 | Negative charged surface: 254.131 | Volume: 284.625 | |||
| Hydrophobic surface: 239.76 | Hydrophilic surface: 318.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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