 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1ccc(cc1)C(C(CC)c1ccc(S(=O)(=O)[O-])cc1)CC |
| InChI: | InChI=1/C18H22O6S2/c1-3-17(13-5-9-15(10-6-13)25(19,20)21)18(4-2)14-7-11-16(12-8-14)26(22,23)24/h5-12,17-18H,3-4H2,1-2H3,(H,19,20,21)(H,22,23,24)/p-2/t17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.6143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.484 g/mol | logS: -6.18024 | SlogP: 3.1822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.313032 | Sterimol/B1: 2.28909 | Sterimol/B2: 2.53236 | Sterimol/B3: 6.94949 | |||
| Sterimol/B4: 9.11865 | Sterimol/L: 14.9433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.739 | Positive charged surface: 250.633 | Negative charged surface: 340.106 | Volume: 343.625 | |||
| Hydrophobic surface: 323.205 | Hydrophilic surface: 267.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | 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 | ||||
|
