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


MAYBRIDGE-ZINC00084358

 MMsINC code: MMs02129378
Type: Neutral
Formula: C14H12N2S
SMILES:   S(Cc1ccccc1)c1ccc(N)cc1C#N
InChI:   InChI=1/C14H12N2S/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11/h1-8H,10,16H2

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)=57.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.24599  SlogP: 3.69918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062655  Sterimol/B1: 3.61703  Sterimol/B2: 3.62012  Sterimol/B3: 3.99419
  Sterimol/B4: 5.70262  Sterimol/L: 15.3547 
 
 Surface and Volume Properties
  Accessible surface: 473.869  Positive charged surface: 256.725  Negative charged surface: 217.144  Volume: 237.375
  Hydrophobic surface: 316.452  Hydrophilic surface: 157.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.