 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(-c2ccccc2)c(C(OC)=O)c1NC(=O)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C20H21NO5S/c1-26-20(25)16-15(12-7-3-2-4-8-12)11-27-18(16)21-17(22)13-9-5-6-10-14(13)19(23)24/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.7538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -5.71216 | SlogP: 2.6965 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666429 | Sterimol/B1: 2.16225 | Sterimol/B2: 2.95986 | Sterimol/B3: 4.89308 | |||
| Sterimol/B4: 7.68614 | Sterimol/L: 17.6556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.615 | Positive charged surface: 386.177 | Negative charged surface: 242.438 | Volume: 352.5 | |||
| Hydrophobic surface: 506.147 | Hydrophilic surface: 122.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
