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


PUBCHEM-ZINC01966978

 MMsINC code: MMs02835148
Type: Neutral
Formula: C23H17ClFNO4S
SMILES:   Clc1cccc(F)c1COc1c(cccc1OC)\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C23H17ClFNO4S/c1-29-22-12-5-7-16(23(22)30-15-19-20(24)10-6-11-21(19)25)13-18(14-26)31(27,28)17-8-3-2-4-9-17/h2-13H,15H2,1H3/b18-13+

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)=116.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.909 g/mol  logS: -7.14014  SlogP: 5.67148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668326  Sterimol/B1: 2.36385  Sterimol/B2: 4.1687  Sterimol/B3: 4.4739
  Sterimol/B4: 10.3132  Sterimol/L: 16.8964 
 
 Surface and Volume Properties
  Accessible surface: 669.276  Positive charged surface: 346.723  Negative charged surface: 322.554  Volume: 393.75
  Hydrophobic surface: 563.756  Hydrophilic surface: 105.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.