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


ENAMINE-ZINC06788607

 MMsINC code: MMs01698282
Type: Neutral
Formula: C18H14F2N2OS
SMILES:   S(CC(=O)Nc1cc(F)ccc1F)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C18H14F2N2OS/c1-11-8-18(22-15-5-3-2-4-13(11)15)24-10-17(23)21-16-9-12(19)6-7-14(16)20/h2-9H,10H2,1H3,(H,21,23)

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)=81.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.385 g/mol  logS: -6.36639  SlogP: 4.55222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108852  Sterimol/B1: 2.45677  Sterimol/B2: 2.53602  Sterimol/B3: 2.95858
  Sterimol/B4: 7.60876  Sterimol/L: 18.031 
 
 Surface and Volume Properties
  Accessible surface: 572.822  Positive charged surface: 288.894  Negative charged surface: 278.612  Volume: 304.5
  Hydrophobic surface: 480.666  Hydrophilic surface: 92.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.