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| SMILES: | SCc1nc2c(ncnc2N)n1C1OC2C(OP(OC2)(=O)[O-])C1O |
| InChI: | InChI=1/C11H14N5O6PS/c12-9-6-10(14-3-13-9)16(5(2-24)15-6)11-7(17)8-4(21-11)1-20-23(18,19)22-8/h3-4,7-8,11,17,24H,1-2H2,(H,18,19)(H2,12,13,14)/p-1/t4-,7-,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.294 g/mol | logS: -2.31218 | SlogP: -1.7279 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.120593 | Sterimol/B1: 2.47943 | Sterimol/B2: 3.90859 | Sterimol/B3: 4.12834 | |||
| Sterimol/B4: 9.264 | Sterimol/L: 14.9157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.086 | Positive charged surface: 326.341 | Negative charged surface: 212.744 | Volume: 281 | |||
| Hydrophobic surface: 173.606 | Hydrophilic surface: 365.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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