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


ASINEX-ZINC00413244

 MMsINC code: MMs00130030
Type: Neutral
Formula: C13H12N4S
SMILES:   S(CCc1ccccc1)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C13H12N4S/c14-8-11-9-16-13(17-12(11)15)18-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17)

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)=25.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.12332  SlogP: 2.26525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573465  Sterimol/B1: 3.48461  Sterimol/B2: 3.61714  Sterimol/B3: 3.61885
  Sterimol/B4: 5.24208  Sterimol/L: 15.5815 
 
 Surface and Volume Properties
  Accessible surface: 503.548  Positive charged surface: 297.041  Negative charged surface: 206.507  Volume: 244
  Hydrophobic surface: 293.961  Hydrophilic surface: 209.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.