 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Oc1c(OS(=O)(=O)[O-])cc(cc1OS(=O)(=O)[O-])C(=O)[O-])(=O)(=O )[O-] |
| InChI: | InChI=1/C7H6O14S3/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)/p-4 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.927 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.277 g/mol | logS: -2.37784 | SlogP: -3.4329 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137796 | Sterimol/B1: 3.25685 | Sterimol/B2: 4.1202 | Sterimol/B3: 4.6023 | |||
| Sterimol/B4: 7.62866 | Sterimol/L: 12.6087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.079 | Positive charged surface: 66.2527 | Negative charged surface: 431.826 | Volume: 237.875 | |||
| Hydrophobic surface: 43.0091 | Hydrophilic surface: 455.0699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 11 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
