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


PUBCHEM-ZINC06583023

 MMsINC code: MMs03808516
Type: Neutral
Formula: C17H12F3NOS
SMILES:   S1CCN2C1(c1c(cccc1)C2=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H12F3NOS/c18-17(19,20)12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(22)21(16)8-9-23-16/h1-7,10H,8-9H2/t16-/m1/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)=89.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.349 g/mol  logS: -5.56855  SlogP: 4.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269344  Sterimol/B1: 2.85757  Sterimol/B2: 4.43734  Sterimol/B3: 4.55965
  Sterimol/B4: 7.60015  Sterimol/L: 12.5433 
 
 Surface and Volume Properties
  Accessible surface: 506.109  Positive charged surface: 227.778  Negative charged surface: 278.331  Volume: 278.5
  Hydrophobic surface: 334.066  Hydrophilic surface: 172.043
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.