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


PUBCHEM-ZINC02197012

 MMsINC code: MMs02884082
Type: Neutral
Formula: C20H19ClN2OS2
SMILES:   Clc1cccc(\N=C/2\SSC3=C\2c2cc(OC)ccc2NC3(C)C)c1C
InChI:   InChI=1/C20H19ClN2OS2/c1-11-14(21)6-5-7-15(11)22-19-17-13-10-12(24-4)8-9-16(13)23-20(2,3)18(17)25-26-19/h5-10,23H,1-4H3/b22-19+

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)=82437.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.97 g/mol  logS: -8.03472  SlogP: 6.69742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168779  Sterimol/B1: 2.22934  Sterimol/B2: 3.85926  Sterimol/B3: 6.08441
  Sterimol/B4: 7.35689  Sterimol/L: 14.3129 
 
 Surface and Volume Properties
  Accessible surface: 572.714  Positive charged surface: 308.916  Negative charged surface: 263.797  Volume: 354.625
  Hydrophobic surface: 512.673  Hydrophilic surface: 60.041
 
 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.