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


CHEMDIV-ZINC05036328

 MMsINC code: MMs00982130
Type: Neutral
Formula: C22H19ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H19ClN2OS/c23-18-8-6-17(7-9-18)15-25-19-11-13-27-21(19)14-20(25)22(26)24-12-10-16-4-2-1-3-5-16/h1-9,11,13-14H,10,12,15H2,(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)=59.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.926 g/mol  logS: -5.82195  SlogP: 5.64337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054698  Sterimol/B1: 3.50728  Sterimol/B2: 3.89095  Sterimol/B3: 6.21288
  Sterimol/B4: 6.89828  Sterimol/L: 17.4537 
 
 Surface and Volume Properties
  Accessible surface: 660.016  Positive charged surface: 311.4  Negative charged surface: 348.616  Volume: 373.125
  Hydrophobic surface: 618.023  Hydrophilic surface: 41.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.