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


ENAMINE-ZINC00181682

 MMsINC code: MMs01226336
Type: Neutral
Formula: C20H15FN3S+
SMILES:   s1cccc1C1=Nc2[nH+]c3c(n2C(C1)c1ccc(F)cc1)cccc3
InChI:   InChI=1/C20H14FN3S/c21-14-9-7-13(8-10-14)18-12-16(19-6-3-11-25-19)23-20-22-15-4-1-2-5-17(15)24(18)20/h1-11,18H,12H2/p+1/t18-/m0/s1

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)=19.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.425 g/mol  logS: -6.39979  SlogP: 4.8654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155026  Sterimol/B1: 3.0938  Sterimol/B2: 4.14114  Sterimol/B3: 4.26128
  Sterimol/B4: 8.62104  Sterimol/L: 15.3834 
 
 Surface and Volume Properties
  Accessible surface: 574.667  Positive charged surface: 301.53  Negative charged surface: 273.137  Volume: 322.375
  Hydrophobic surface: 518.572  Hydrophilic surface: 56.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01226337
ENAMINE-ZINC00181682