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


PUBCHEM-ZINC00384508

 MMsINC code: MMs02669046
Type: Neutral
Formula: C9H7ClN2OS
SMILES:   Clc1ccccc1-c1sc(OC)nn1
InChI:   InChI=1/C9H7ClN2OS/c1-13-9-12-11-8(14-9)6-4-2-3-5-7(6)10/h2-5H,1H3

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)=62.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.687 g/mol  logS: -4.79342  SlogP: 2.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651245  Sterimol/B1: 2.3741  Sterimol/B2: 2.37503  Sterimol/B3: 3.59053
  Sterimol/B4: 4.84211  Sterimol/L: 13.9864 
 
 Surface and Volume Properties
  Accessible surface: 398.681  Positive charged surface: 207.046  Negative charged surface: 191.635  Volume: 188.625
  Hydrophobic surface: 333.582  Hydrophilic surface: 65.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.