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


NCID-ZINC01597668

 MMsINC code: MMs02251504
Type: Neutral
Formula: C13H12OS
SMILES:   S=C1C=C(OC(C)=C1c1ccccc1)C
InChI:   InChI=1/C13H12OS/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,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)=57.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.304 g/mol  logS: -4.60003  SlogP: 3.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880298  Sterimol/B1: 3.03681  Sterimol/B2: 3.16659  Sterimol/B3: 4.25963
  Sterimol/B4: 5.19633  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 426.889  Positive charged surface: 217.817  Negative charged surface: 209.072  Volume: 215.75
  Hydrophobic surface: 363.794  Hydrophilic surface: 63.095
 
 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.