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


ASINEX-ZINC01878541

 MMsINC code: MMs00259375
Type: Neutral
Formula: C22H18N2S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(SC)cc2)cc1)C
InChI:   InChI=1/C22H18N2S2/c1-15-3-12-20-21(13-15)26-22(24-20)17-6-8-18(9-7-17)23-14-16-4-10-19(25-2)11-5-16/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)=84.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -8.17571  SlogP: 6.74422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962434  Sterimol/B1: 2.82734  Sterimol/B2: 3.07492  Sterimol/B3: 3.57619
  Sterimol/B4: 4.58352  Sterimol/L: 23.471 
 
 Surface and Volume Properties
  Accessible surface: 674.542  Positive charged surface: 356.071  Negative charged surface: 318.47  Volume: 362.125
  Hydrophobic surface: 590.996  Hydrophilic surface: 83.546
 
 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.