 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CCCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C16H20N2O3S2/c17-23(20,21)15-8-6-13(7-9-15)10-11-18-16(19)5-1-3-14-4-2-12-22-14/h2,4,6-9,12H,1,3,5,10-11H2,(H3,17,18,19,20,21)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=30.6201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.471 g/mol | logS: -3.56321 | SlogP: 2.40124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0361867 | Sterimol/B1: 2.72455 | Sterimol/B2: 3.41536 | Sterimol/B3: 4.23795 | |||
| Sterimol/B4: 4.75716 | Sterimol/L: 21.5808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.232 | Positive charged surface: 328.394 | Negative charged surface: 301.838 | Volume: 319.25 | |||
| Hydrophobic surface: 473.738 | Hydrophilic surface: 156.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| 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 | ||||
|
