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


PUBCHEM-ZINC00384510

 MMsINC code: MMs02669048
Type: Neutral
Formula: C9H7ClN2OS
SMILES:   Clc1ccc(cc1)-c1sc(OC)nn1
InChI:   InChI=1/C9H7ClN2OS/c1-13-9-12-11-8(14-9)6-2-4-7(10)5-3-6/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)=38.994 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: 0.00631665  Sterimol/B1: 2.37403  Sterimol/B2: 2.37636  Sterimol/B3: 3.58599
  Sterimol/B4: 3.74268  Sterimol/L: 15.2008 
 
 Surface and Volume Properties
  Accessible surface: 412.765  Positive charged surface: 194.986  Negative charged surface: 217.779  Volume: 192.25
  Hydrophobic surface: 348.01  Hydrophilic surface: 64.755
 
 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.