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


ASINEX-ZINC02581119

 MMsINC code: MMs00275383
Type: Neutral
Formula: C7H8OS
SMILES:   s1c(C)c(cc1C)C=O
InChI:   InChI=1/C7H8OS/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3

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)=18.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.206 g/mol  logS: -1.67152  SlogP: 2.17744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358861  Sterimol/B1: 2.51199  Sterimol/B2: 2.51277  Sterimol/B3: 3.483
  Sterimol/B4: 5.00087  Sterimol/L: 9.48817 
 
 Surface and Volume Properties
  Accessible surface: 317.037  Positive charged surface: 166.598  Negative charged surface: 150.439  Volume: 137
  Hydrophobic surface: 255.327  Hydrophilic surface: 61.71
 
 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.