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


PUBCHEM-ZINC06046836

 MMsINC code: MMs03513017
Type: Neutral
Formula: C12H14FNO4S
SMILES:   S(=O)(CC(=O)Nc1ccc(F)cc1)CC(OCC)=O
InChI:   InChI=1/C12H14FNO4S/c1-2-18-12(16)8-19(17)7-11(15)14-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)/t19-/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)=55.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.311 g/mol  logS: -2.87798  SlogP: 1.076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164843  Sterimol/B1: 2.85718  Sterimol/B2: 3.03652  Sterimol/B3: 3.57286
  Sterimol/B4: 4.15508  Sterimol/L: 18.9084 
 
 Surface and Volume Properties
  Accessible surface: 522.278  Positive charged surface: 324.189  Negative charged surface: 198.089  Volume: 245.625
  Hydrophobic surface: 393.071  Hydrophilic surface: 129.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.