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


OAKWOOD-ZINC02564140

 MMsINC code: MMs02546247
Type: Neutral
Formula: C9H7NS
SMILES:   S=C=Nc1ccc(cc1)C=C
InChI:   InChI=1/C9H7NS/c1-2-8-3-5-9(6-4-8)10-7-11/h2-6H,1H2

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)=50.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -3.66516  SlogP: 3.0639  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.23274e-07  Sterimol/B1: 2.33136  Sterimol/B2: 2.33464  Sterimol/B3: 3.15538
  Sterimol/B4: 5.11548  Sterimol/L: 12.6102 
 
 Surface and Volume Properties
  Accessible surface: 356.098  Positive charged surface: 145.567  Negative charged surface: 210.531  Volume: 160.25
  Hydrophobic surface: 203.515  Hydrophilic surface: 152.583
 
 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.