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


PHARMEK-ZINC00251270

 MMsINC code: MMs02617678
Type: Neutral
Formula: C7H8OS2
SMILES:   s1c(SC)c(cc1C)C=O
InChI:   InChI=1/C7H8OS2/c1-5-3-6(4-8)7(9-2)10-5/h3-4H,1-2H3

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)=18.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -2.69079  SlogP: 2.59092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316497  Sterimol/B1: 2.37558  Sterimol/B2: 2.42876  Sterimol/B3: 2.51206
  Sterimol/B4: 6.62565  Sterimol/L: 10.8017 
 
 Surface and Volume Properties
  Accessible surface: 342.727  Positive charged surface: 172.951  Negative charged surface: 169.776  Volume: 155.625
  Hydrophobic surface: 243.81  Hydrophilic surface: 98.917
 
 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.