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


PUBCHEM-ZINC06408005

 MMsINC code: MMs03711615
Type: Neutral
Formula: C16H13N3S
SMILES:   s1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)C
InChI:   InChI=1/C16H13N3S/c1-10-3-6-14-15(7-10)19-16(18-14)12(9-17)8-13-5-4-11(2)20-13/h3-8H,1-2H3,(H,18,19)/b12-8+

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)=71.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.86462  SlogP: 4.30542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00446987  Sterimol/B1: 2.51212  Sterimol/B2: 2.51335  Sterimol/B3: 3.97861
  Sterimol/B4: 4.94492  Sterimol/L: 17.6892 
 
 Surface and Volume Properties
  Accessible surface: 524.34  Positive charged surface: 279.788  Negative charged surface: 244.552  Volume: 271.5
  Hydrophobic surface: 436.467  Hydrophilic surface: 87.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.