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


PUBCHEM-ZINC01967020

 MMsINC code: MMs02835169
Type: Neutral
Formula: C22H14Cl3NO3S
SMILES:   Clc1c(COc2cc(ccc2)\C=C(/S(=O)(=O)c2ccccc2)\C#N)c(Cl)ccc1Cl
InChI:   InChI=1/C22H14Cl3NO3S/c23-20-9-10-21(24)22(25)19(20)14-29-16-6-4-5-15(11-16)12-18(13-26)30(27,28)17-7-2-1-3-8-17/h1-12H,14H2/b18-12+

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)=104.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.783 g/mol  logS: -8.26336  SlogP: 6.83058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067119  Sterimol/B1: 3.39065  Sterimol/B2: 3.45831  Sterimol/B3: 5.76443
  Sterimol/B4: 7.51687  Sterimol/L: 18.5927 
 
 Surface and Volume Properties
  Accessible surface: 699.051  Positive charged surface: 254.798  Negative charged surface: 444.253  Volume: 398.625
  Hydrophobic surface: 590.27  Hydrophilic surface: 108.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.