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


CHEMBRIDGE-ZINC04949191

 MMsINC code: MMs00813066
Type: Neutral
Formula: C10H7ClN2OS
SMILES:   Clc1ccc(cc1)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C10H7ClN2OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,(H2,12,13,14)/b8-5-

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)=37.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.698 g/mol  logS: -4.02571  SlogP: 2.47867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158053  Sterimol/B1: 2.097  Sterimol/B2: 2.91572  Sterimol/B3: 3.30455
  Sterimol/B4: 4.94982  Sterimol/L: 13.1299 
 
 Surface and Volume Properties
  Accessible surface: 411.203  Positive charged surface: 175.586  Negative charged surface: 235.618  Volume: 197
  Hydrophobic surface: 233.714  Hydrophilic surface: 177.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.