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


ASINEX-ZINC00787751

 MMsINC code: MMs00164264
Type: Neutral
Formula: C12H8OS
SMILES:   s1c2c3c(cccc3)c(O)cc2cc1
InChI:   InChI=1/C12H8OS/c13-11-7-8-5-6-14-12(8)10-4-2-1-3-9(10)11/h1-7,13H

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)=49.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.261 g/mol  logS: -4.40124  SlogP: 3.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453574  Sterimol/B1: 2.17487  Sterimol/B2: 2.29416  Sterimol/B3: 4.01109
  Sterimol/B4: 5.17235  Sterimol/L: 11.7034 
 
 Surface and Volume Properties
  Accessible surface: 376.179  Positive charged surface: 172.382  Negative charged surface: 187.19  Volume: 185.625
  Hydrophobic surface: 331.173  Hydrophilic surface: 45.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.