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


PUBCHEM-ZINC00112304

 MMsINC code: MMs02633294
Type: Neutral
Formula: C9H7ClN2OS2
SMILES:   ClC/1=NSS\C\1=N\c1ccccc1CO
InChI:   InChI=1/C9H7ClN2OS2/c10-8-9(14-15-12-8)11-7-4-2-1-3-6(7)5-13/h1-4,13H,5H2/b11-9+

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)=80.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.753 g/mol  logS: -5.2713  SlogP: 3.4226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145818  Sterimol/B1: 3.35523  Sterimol/B2: 3.51826  Sterimol/B3: 3.6267
  Sterimol/B4: 6.17806  Sterimol/L: 11.8733 
 
 Surface and Volume Properties
  Accessible surface: 402.678  Positive charged surface: 217.867  Negative charged surface: 184.812  Volume: 204
  Hydrophobic surface: 279.14  Hydrophilic surface: 123.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.