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


PUBCHEM-ZINC02037318

 MMsINC code: MMs02861848
Type: Neutral
Formula: C7H5NS
SMILES:   S(C#N)c1ccccc1
InChI:   InChI=1/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H

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)=28.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -2.83961  SlogP: 2.25978  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.47999e-07  Sterimol/B1: 2.18384  Sterimol/B2: 2.18616  Sterimol/B3: 3.23083
  Sterimol/B4: 4.66745  Sterimol/L: 10.2238 
 
 Surface and Volume Properties
  Accessible surface: 305.053  Positive charged surface: 126.542  Negative charged surface: 178.511  Volume: 131.25
  Hydrophobic surface: 228.814  Hydrophilic surface: 76.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.