 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1OP(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O7PS/c15-1-4-6(16)7(21-22(17,18)19)10(20-4)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6+,7-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=5.46322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.259 g/mol | logS: -1.79863 | SlogP: -3.4978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129419 | Sterimol/B1: 2.9421 | Sterimol/B2: 4.18051 | Sterimol/B3: 5.92924 | |||
| Sterimol/B4: 6.0896 | Sterimol/L: 13.1084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.772 | Positive charged surface: 250.512 | Negative charged surface: 249.26 | Volume: 262.625 | |||
| Hydrophobic surface: 158.182 | Hydrophilic surface: 341.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
