 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])NC1C(OS(=O)(=O)[O-])C(O)C(OC1O)CO |
| InChI: | InChI=1/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3+,4+,5-,6-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-1.87738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.282 g/mol | logS: 0.70888 | SlogP: -4.6794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.307268 | Sterimol/B1: 3.21804 | Sterimol/B2: 4.566 | Sterimol/B3: 4.64196 | |||
| Sterimol/B4: 5.89507 | Sterimol/L: 11.3622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.748 | Positive charged surface: 180.58 | Negative charged surface: 268.168 | Volume: 217.875 | |||
| Hydrophobic surface: 101.249 | Hydrophilic surface: 347.499 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 6 | 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: 0 | ||||
|
