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


PUBCHEM-ZINC03110061

 MMsINC code: MMs02995389
Type: Neutral
Formula: C22H18N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccccc2C)cc1)C
InChI:   InChI=1/C22H18N2S/c1-15-7-12-20-21(13-15)25-22(24-20)17-8-10-19(11-9-17)23-14-18-6-4-3-5-16(18)2/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)=95.1189 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: 0.0152729  Sterimol/B1: 2.96296  Sterimol/B2: 3.04335  Sterimol/B3: 3.24827
  Sterimol/B4: 4.57989  Sterimol/L: 21.4094 
 
 Surface and Volume Properties
  Accessible surface: 619.167  Positive charged surface: 346.349  Negative charged surface: 272.818  Volume: 341.125
  Hydrophobic surface: 584.495  Hydrophilic surface: 34.672
 
 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.