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


OAKWOOD-ZINC04244935

 MMsINC code: MMs02549608
Type: Neutral
Formula: C7H6N2S
SMILES:   S(CC#N)c1ncccc1
InChI:   InChI=1/C7H6N2S/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,6H2

Download   format file 
Drug Similarity  |  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)=14.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -1.83677  SlogP: 1.69728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149087  Sterimol/B1: 2.37353  Sterimol/B2: 2.37658  Sterimol/B3: 3.1089
  Sterimol/B4: 4.72373  Sterimol/L: 12.0894 
 
 Surface and Volume Properties
  Accessible surface: 335.824  Positive charged surface: 192.154  Negative charged surface: 143.671  Volume: 143.5
  Hydrophobic surface: 201.436  Hydrophilic surface: 134.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.