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


PUBCHEM-ZINC06262196

 MMsINC code: MMs03645262
Type: Neutral
Formula: C15H14N2S2
SMILES:   S(C(SC)=C(C(=C(C#N)C#N)c1ccccc1)C)C
InChI:   InChI=1/C15H14N2S2/c1-11(15(18-2)19-3)14(13(9-16)10-17)12-7-5-4-6-8-12/h4-8H,1-3H3

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)=70.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.423 g/mol  logS: -5.26622  SlogP: 4.44487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226999  Sterimol/B1: 2.19611  Sterimol/B2: 2.76783  Sterimol/B3: 6.0981
  Sterimol/B4: 7.2177  Sterimol/L: 13.518 
 
 Surface and Volume Properties
  Accessible surface: 496.065  Positive charged surface: 245.344  Negative charged surface: 250.721  Volume: 281.625
  Hydrophobic surface: 340.636  Hydrophilic surface: 155.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.