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


ENAMINE-ZINC01795952

 MMsINC code: MMs01244461
Type: Neutral
Formula: C11H12F3NO4S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H12F3NO4S/c12-11(13,14)8-3-1-4-9(7-8)20(18,19)15-6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)

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)=12.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.28 g/mol  logS: -2.35894  SlogP: 2.16  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122035  Sterimol/B1: 2.42131  Sterimol/B2: 3.17262  Sterimol/B3: 5.49604
  Sterimol/B4: 6.49717  Sterimol/L: 15.0365 
 
 Surface and Volume Properties
  Accessible surface: 494.66  Positive charged surface: 218.315  Negative charged surface: 276.345  Volume: 238.625
  Hydrophobic surface: 208.977  Hydrophilic surface: 285.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01244462
ENAMINE-ZINC01795952