 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])C1CC(S(=O)(=O)[O-])NC(S(=O)(=O)[O-])C1 |
| InChI: | InChI=1/C5H11NO9S3/c7-16(8,9)3-1-4(17(10,11)12)6-5(2-3)18(13,14)15/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/p-3/t4-,5-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.315 g/mol | logS: 0.05247 | SlogP: -2.9738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.271125 | Sterimol/B1: 3.38391 | Sterimol/B2: 3.5432 | Sterimol/B3: 3.7316 | |||
| Sterimol/B4: 6.78742 | Sterimol/L: 11.0815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 410.036 | Positive charged surface: 94.8178 | Negative charged surface: 315.218 | Volume: 199.75 | |||
| Hydrophobic surface: 73.565 | Hydrophilic surface: 336.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
