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


APOLLO-ZINC00166763

 MMsINC code: MMs00048161
Type: Neutral
Formula: C8H6N2OS
SMILES:   S=C(N)\C(=C\c1occc1)\C#N
InChI:   InChI=1/C8H6N2OS/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4H,(H2,10,12)/b6-4+

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)=27.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.215 g/mol  logS: -3.33474  SlogP: 1.47268  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.16998e-08  Sterimol/B1: 2.33253  Sterimol/B2: 2.33347  Sterimol/B3: 4.37431
  Sterimol/B4: 4.66711  Sterimol/L: 11.7856 
 
 Surface and Volume Properties
  Accessible surface: 358.84  Positive charged surface: 155.748  Negative charged surface: 203.092  Volume: 163.75
  Hydrophobic surface: 171.134  Hydrophilic surface: 187.706
 
 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.