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


ASINEX-ZINC00352729

 MMsINC code: MMs00122999
Type: Neutral
Formula: C19H19N2S+
SMILES:   s1cc([n+](CC=C)c1Nc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H18N2S/c1-3-13-21-18(16-7-5-4-6-8-16)14-22-19(21)20-17-11-9-15(2)10-12-17/h3-12,14H,1,13H2,2H3/p+1

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)=127.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -5.71152  SlogP: 5.20702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445608  Sterimol/B1: 2.93088  Sterimol/B2: 3.79435  Sterimol/B3: 3.9966
  Sterimol/B4: 5.66843  Sterimol/L: 17.3266 
 
 Surface and Volume Properties
  Accessible surface: 553.127  Positive charged surface: 304.978  Negative charged surface: 248.148  Volume: 307.875
  Hydrophobic surface: 486.019  Hydrophilic surface: 67.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.