logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC05036317

 MMsINC code: MMs00982125
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C22H19ClN2O2S/c1-27-18-8-4-15(5-9-18)13-24-22(26)20-12-21-19(10-11-28-21)25(20)14-16-2-6-17(23)7-3-16/h2-12H,13-14H2,1H3,(H,24,26)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=64.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -5.81086  SlogP: 5.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601896  Sterimol/B1: 3.60024  Sterimol/B2: 4.15409  Sterimol/B3: 5.78584
  Sterimol/B4: 6.77276  Sterimol/L: 18.4965 
 
 Surface and Volume Properties
  Accessible surface: 671.382  Positive charged surface: 347.03  Negative charged surface: 324.353  Volume: 379.75
  Hydrophobic surface: 614.407  Hydrophilic surface: 56.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.