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


ACROSORGANICS-ZINC00397013

 MMsINC code: MMs00007530
Type: Neutral
Formula: C7H5NS
SMILES:   s1c2c(nc1)cccc2
InChI:   InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/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)=22.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -2.06999  SlogP: 2.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00681e-07  Sterimol/B1: 2.18347  Sterimol/B2: 2.18653  Sterimol/B3: 3.14825
  Sterimol/B4: 4.73854  Sterimol/L: 9.72195 
 
 Surface and Volume Properties
  Accessible surface: 296.151  Positive charged surface: 153.297  Negative charged surface: 142.853  Volume: 125.625
  Hydrophobic surface: 240.679  Hydrophilic surface: 55.472
 
 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.