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


ENAMINE-ZINC05516109

 MMsINC code: MMs01619230
Type: Neutral
Formula: C13H10FNO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C13H10FNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(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)=36.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.29 g/mol  logS: -3.3111  SlogP: 2.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261018  Sterimol/B1: 2.57456  Sterimol/B2: 3.41764  Sterimol/B3: 5.23284
  Sterimol/B4: 5.87541  Sterimol/L: 11.8452 
 
 Surface and Volume Properties
  Accessible surface: 468.199  Positive charged surface: 223.282  Negative charged surface: 244.917  Volume: 239.5
  Hydrophobic surface: 291.593  Hydrophilic surface: 176.606
 
 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


MMs01619231
ENAMINE-ZINC05516109