 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(OCC1OC(N2N=CC(=O)NC2=O)C([O-])C1O)(=O)(=O)C |
| InChI: | InChI=1/C9H12N3O8S/c1-21(17,18)19-3-4-6(14)7(15)8(20-4)12-9(16)11-5(13)2-10-12/h2,4,6-8,14H,3H2,1H3,(H,11,13,16)/q-1/t4-,6+,7+,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.4135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.274 g/mol | logS: -0.47811 | SlogP: -2.6149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106356 | Sterimol/B1: 2.34292 | Sterimol/B2: 2.9277 | Sterimol/B3: 3.50087 | |||
| Sterimol/B4: 8.08884 | Sterimol/L: 13.1408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.908 | Positive charged surface: 248.677 | Negative charged surface: 225.232 | Volume: 239 | |||
| Hydrophobic surface: 175.137 | Hydrophilic surface: 298.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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 | ||||
|
