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


APOLLO-ZINC00165565

 MMsINC code: MMs00047787
Type: Neutral
Formula: C13H11F2NS
SMILES:   S(Cc1cc(F)cc(F)c1)c1ccccc1N
InChI:   InChI=1/C13H11F2NS/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2

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)=53.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.3 g/mol  logS: -4.48502  SlogP: 4.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081713  Sterimol/B1: 3.42613  Sterimol/B2: 3.86184  Sterimol/B3: 3.86839
  Sterimol/B4: 5.18771  Sterimol/L: 14.42 
 
 Surface and Volume Properties
  Accessible surface: 454.962  Positive charged surface: 227.312  Negative charged surface: 227.65  Volume: 223.625
  Hydrophobic surface: 375.881  Hydrophilic surface: 79.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.