 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(c2CCCCc12)C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O |
| InChI: | InChI=1/C22H26N2O4S/c1-3-15-8-4-6-10-18(15)23-20(25)12-24(2)21(26)13-28-22(27)17-14-29-19-11-7-5-9-16(17)19/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3,(H,23,25) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=95.8123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.526 g/mol | logS: -5.24787 | SlogP: 3.44311 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620025 | Sterimol/B1: 2.56151 | Sterimol/B2: 4.58321 | Sterimol/B3: 5.67674 | |||
| Sterimol/B4: 7.12494 | Sterimol/L: 20.7944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.984 | Positive charged surface: 472.983 | Negative charged surface: 246.001 | Volume: 393.5 | |||
| Hydrophobic surface: 607.373 | Hydrophilic surface: 111.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.