 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H25ClN2O3S/c23-19-12-11-17(15-21(19)29(27,28)25-13-4-1-5-14-25)22(26)24-20-10-6-8-16-7-2-3-9-18(16)20/h2-3,7,9,11-12,15,20H,1,4-6,8,10,13-14H2,(H,24,26)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=69.2355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.972 g/mol | logS: -5.60177 | SlogP: 4.41747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672382 | Sterimol/B1: 2.42672 | Sterimol/B2: 3.97041 | Sterimol/B3: 5.28051 | |||
| Sterimol/B4: 7.27771 | Sterimol/L: 18.8903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.784 | Positive charged surface: 393.355 | Negative charged surface: 270.428 | Volume: 391.375 | |||
| Hydrophobic surface: 583.411 | Hydrophilic surface: 80.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.