 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])CCc1cc[n+](cc1)CCS(=O)(=O)[O-] |
| InChI: | InChI=1/C9H13NO6S2/c11-17(12,13)7-3-9-1-4-10(5-2-9)6-8-18(14,15)16/h1-2,4-5H,3,6-8H2,(H-,11,12,13,14,15,16)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=8.94715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.328 g/mol | logS: -0.21553 | SlogP: -1.12663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543288 | Sterimol/B1: 2.43878 | Sterimol/B2: 2.8948 | Sterimol/B3: 3.5628 | |||
| Sterimol/B4: 4.84078 | Sterimol/L: 15.5802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.441 | Positive charged surface: 211.187 | Negative charged surface: 261.254 | Volume: 223.125 | |||
| Hydrophobic surface: 206.05 | Hydrophilic surface: 266.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
