 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)C1=Nc2n(C3OC(CO)C(O)C(O)C3O)c(nc2C(=O)N1C)N |
| InChI: | InChI=1/C13H19N5O6S/c1-17-10(23)5-9(16-13(17)25-2)18(12(14)15-5)11-8(22)7(21)6(20)4(3-19)24-11/h4,6-8,11,19-22H,3H2,1-2H3,(H2,14,15)/t4-,6+,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.6154 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.39 g/mol | logS: -1.78038 | SlogP: -2.0307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169709 | Sterimol/B1: 4.43945 | Sterimol/B2: 4.58839 | Sterimol/B3: 5.02388 | |||
| Sterimol/B4: 6.18151 | Sterimol/L: 14.1359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.982 | Positive charged surface: 400.14 | Negative charged surface: 163.842 | Volume: 309.5 | |||
| Hydrophobic surface: 248.265 | Hydrophilic surface: 315.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
