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


CHEMBRIDGE-ZINC02848938

MMsINC code: MMs00726630

Type: Neutral
Formula: C22H18N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2cc(ccc2)C)cc1)C
InChI:   InChI=1/C22H18N2S/c1-15-4-3-5-17(12-15)14-23-19-9-7-18(8-10-19)22-24-20-11-6-16(2)13-21(20)25-22/h3-14H,1-2H3/b23-14+

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)=79.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -7.62823  SlogP: 6.33074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119501  Sterimol/B1: 2.463  Sterimol/B2: 2.5444  Sterimol/B3: 3.67902
  Sterimol/B4: 5.83135  Sterimol/L: 21.6454 
 
 Surface and Volume Properties
  Accessible surface: 638.116  Positive charged surface: 355.976  Negative charged surface: 282.141  Volume: 342.875
  Hydrophobic surface: 598.313  Hydrophilic surface: 39.803
 
 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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.