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


NIH-ZINC00555842

 MMsINC code: MMs02521929
Type: Neutral
Formula: C19H16N4OS
SMILES:   S(Cc1ccccc1C#N)c1nnc(n1CC=C)-c1ccccc1O
InChI:   InChI=1/C19H16N4OS/c1-2-11-23-18(16-9-5-6-10-17(16)24)21-22-19(23)25-13-15-8-4-3-7-14(15)12-20/h2-10,24H,1,11,13H2

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)=74.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -6.4393  SlogP: 4.53348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929077  Sterimol/B1: 2.30854  Sterimol/B2: 4.17608  Sterimol/B3: 4.44015
  Sterimol/B4: 7.95834  Sterimol/L: 18.1705 
 
 Surface and Volume Properties
  Accessible surface: 609.107  Positive charged surface: 321.113  Negative charged surface: 287.994  Volume: 332.5
  Hydrophobic surface: 387.067  Hydrophilic surface: 222.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.