 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCC(NC(=O)C2CCCCC2)CC1)c1cc(ccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5S/c22-18(14-5-2-1-3-6-14)20-16-9-11-21(12-10-16)27(25,26)17-8-4-7-15(13-17)19(23)24/h4,7-8,13-14,16H,1-3,5-6,9-12H2,(H,20,22)(H,23,24)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=12.7816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.484 g/mol | logS: -4.10776 | SlogP: 0.8997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0782884 | Sterimol/B1: 2.53489 | Sterimol/B2: 5.05797 | Sterimol/B3: 5.34834 | |||
| Sterimol/B4: 6.16247 | Sterimol/L: 18.1793 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.804 | Positive charged surface: 397.244 | Negative charged surface: 240.56 | Volume: 360 | |||
| Hydrophobic surface: 449.449 | Hydrophilic surface: 188.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
