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


CHEMBLOCK-ZINC00572450

 MMsINC code: MMs00505552
Type: Neutral
Formula: C18H14FN2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C18H13FN2S/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-11H,12H2/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)=44.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.388 g/mol  logS: -6.04529  SlogP: 4.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162898  Sterimol/B1: 3.18767  Sterimol/B2: 4.29625  Sterimol/B3: 4.90562
  Sterimol/B4: 5.07204  Sterimol/L: 13.2667 
 
 Surface and Volume Properties
  Accessible surface: 509.437  Positive charged surface: 276.828  Negative charged surface: 232.608  Volume: 293.125
  Hydrophobic surface: 465.392  Hydrophilic surface: 44.045
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00505553
CHEMBLOCK-ZINC00572450