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


NCID-ZINC05053202

 MMsINC code: MMs02434491
Type: Neutral
Formula: C15H11NS
SMILES:   s1c2c(nc1\C=C/c1ccccc1)cccc2
InChI:   InChI=1/C15H11NS/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H/b11-10-

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)=89.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.326 g/mol  logS: -4.14909  SlogP: 4.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815577  Sterimol/B1: 2.52679  Sterimol/B2: 3.27065  Sterimol/B3: 3.63624
  Sterimol/B4: 7.02625  Sterimol/L: 12.7722 
 
 Surface and Volume Properties
  Accessible surface: 441.597  Positive charged surface: 246.713  Negative charged surface: 194.884  Volume: 233.375
  Hydrophobic surface: 414.653  Hydrophilic surface: 26.944
 
 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.