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


CHEMBRIDGE-ZINC01121997

 MMsINC code: MMs00664779
Type: Neutral
Formula: C19H15ClN2O3S
SMILES:   Clc1ccc(cc1)COc1cc(ccc1)\C=C/1\SC(=NC\1=O)NC(=O)C
InChI:   InChI=1/C19H15ClN2O3S/c1-12(23)21-19-22-18(24)17(26-19)10-14-3-2-4-16(9-14)25-11-13-5-7-15(20)8-6-13/h2-10H,11H2,1H3,(H,21,22,23,24)/b17-10-

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)=97.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.859 g/mol  logS: -6.13267  SlogP: 4.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296732  Sterimol/B1: 3.401  Sterimol/B2: 3.56731  Sterimol/B3: 4.02278
  Sterimol/B4: 5.90495  Sterimol/L: 22.613 
 
 Surface and Volume Properties
  Accessible surface: 651.962  Positive charged surface: 315.343  Negative charged surface: 336.619  Volume: 339.25
  Hydrophobic surface: 487.022  Hydrophilic surface: 164.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.