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


CHEMDIV-ZINC06820620

 MMsINC code: MMs01043753
Type: Neutral
Formula: C17H16FNO2S
SMILES:   s1c2cc(n(c2cc1CC)Cc1ccccc1F)C(OC)=O
InChI:   InChI=1/C17H16FNO2S/c1-3-12-8-14-16(22-12)9-15(17(20)21-2)19(14)10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3

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)=50.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.384 g/mol  logS: -4.30403  SlogP: 4.50557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807649  Sterimol/B1: 2.74853  Sterimol/B2: 4.50581  Sterimol/B3: 4.61481
  Sterimol/B4: 6.12239  Sterimol/L: 14.3868 
 
 Surface and Volume Properties
  Accessible surface: 529.924  Positive charged surface: 320.131  Negative charged surface: 209.794  Volume: 293.5
  Hydrophobic surface: 456.777  Hydrophilic surface: 73.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.