 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(OCC)=O)C(O)C1[O-] |
| InChI: | InChI=1/C14H20N4O7PS/c1-3-22-26(21,23-4-2)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19H,3-5H2,1-2H3,(H,15,16,27)/q-1/t8-,10+,11-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.5277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.375 g/mol | logS: -3.07189 | SlogP: 0.2928 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141174 | Sterimol/B1: 2.44666 | Sterimol/B2: 5.57981 | Sterimol/B3: 5.74632 | |||
| Sterimol/B4: 7.12895 | Sterimol/L: 17.4447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.222 | Positive charged surface: 408.198 | Negative charged surface: 251.025 | Volume: 344.25 | |||
| Hydrophobic surface: 346.242 | Hydrophilic surface: 312.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
