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


APOLLO-ZINC04276954

MMsINC code: MMs00057450

Type: Neutral
Formula: C13H10OS
SMILES:   s1cccc1\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+

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)=52.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.288 g/mol  logS: -3.77018  SlogP: 3.6442  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.05434e-07  Sterimol/B1: 2.17722  Sterimol/B2: 2.19278  Sterimol/B3: 3.30252
  Sterimol/B4: 4.9494  Sterimol/L: 14.5778 
 
 Surface and Volume Properties
  Accessible surface: 435.818  Positive charged surface: 185.677  Negative charged surface: 250.14  Volume: 209
  Hydrophobic surface: 400.62  Hydrophilic surface: 35.198
 
 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.