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


ENAMINE-ZINC06849687

 MMsINC code: MMs01705427
Type: Neutral
Formula: C22H18N4S2
SMILES:   s1cccc1-c1nnc(SC(Cc2ccccc2)C#N)n1Cc1ccccc1
InChI:   InChI=1/C22H18N4S2/c23-15-19(14-17-8-3-1-4-9-17)28-22-25-24-21(20-12-7-13-27-20)26(22)16-18-10-5-2-6-11-18/h1-13,19H,14,16H2/t19-/m0/s1

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)=84.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -7.78338  SlogP: 5.54825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141741  Sterimol/B1: 2.41809  Sterimol/B2: 4.39409  Sterimol/B3: 6.94432
  Sterimol/B4: 8.0091  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 649.766  Positive charged surface: 322.878  Negative charged surface: 326.888  Volume: 380.5
  Hydrophobic surface: 539.986  Hydrophilic surface: 109.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.