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


PUBCHEM-ZINC00020476

 MMsINC code: MMs02626798
Type: Neutral
Formula: C13H9ClN2S
SMILES:   Clc1cc(Sc2cccc(N)c2C#N)ccc1
InChI:   InChI=1/C13H9ClN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2

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)=58.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.748 g/mol  logS: -5.03624  SlogP: 3.94508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102527  Sterimol/B1: 2.45325  Sterimol/B2: 4.32906  Sterimol/B3: 5.19194
  Sterimol/B4: 5.87019  Sterimol/L: 13.1785 
 
 Surface and Volume Properties
  Accessible surface: 460.63  Positive charged surface: 206.098  Negative charged surface: 254.532  Volume: 235.625
  Hydrophobic surface: 313.927  Hydrophilic surface: 146.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.