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


ACROSORGANICS-ZINC00155222

 MMsINC code: MMs00005103
Type: Neutral
Formula: C8H6N2S
SMILES:   S=C(Nc1ccccc1)C#N
InChI:   InChI=1/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)

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)=67.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -3.1993  SlogP: 1.94948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337483  Sterimol/B1: 2.44177  Sterimol/B2: 3.58239  Sterimol/B3: 3.60289
  Sterimol/B4: 4.08307  Sterimol/L: 11.9655 
 
 Surface and Volume Properties
  Accessible surface: 347.094  Positive charged surface: 157.564  Negative charged surface: 189.53  Volume: 152.625
  Hydrophobic surface: 182.532  Hydrophilic surface: 164.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.