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


ASINEX-ZINC04578203

MMsINC code: MMs00353429

Type: Neutral
Formula: C19H15FN2S
SMILES:   s1cccc1C1=NN(C(C1)c1ccccc1)c1ccccc1F
InChI:   InChI=1/C19H15FN2S/c20-15-9-4-5-10-17(15)22-18(14-7-2-1-3-8-14)13-16(21-22)19-11-6-12-23-19/h1-12,18H,13H2/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)=107.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.407 g/mol  logS: -5.2816  SlogP: 5.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160012  Sterimol/B1: 2.18827  Sterimol/B2: 3.31244  Sterimol/B3: 4.57614
  Sterimol/B4: 9.12438  Sterimol/L: 14.1255 
 
 Surface and Volume Properties
  Accessible surface: 553.233  Positive charged surface: 271.29  Negative charged surface: 281.943  Volume: 305.875
  Hydrophobic surface: 541.551  Hydrophilic surface: 11.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.