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


PUBCHEM-ZINC06414335

 MMsINC code: MMs03716095
Type: Neutral
Formula: C13H9F2NO4S
SMILES:   S(=O)(=O)(\N=C\1/C=CC=CC/1=C(O)O)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H9F2NO4S/c14-10-6-5-8(7-11(10)15)21(19,20)16-12-4-2-1-3-9(12)13(17)18/h1-7,17-18H/b16-12+

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)=56.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.28 g/mol  logS: -3.66803  SlogP: 2.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841009  Sterimol/B1: 2.43219  Sterimol/B2: 4.03251  Sterimol/B3: 5.05274
  Sterimol/B4: 5.67355  Sterimol/L: 14.5571 
 
 Surface and Volume Properties
  Accessible surface: 485.035  Positive charged surface: 231.543  Negative charged surface: 253.492  Volume: 244.75
  Hydrophobic surface: 348.44  Hydrophilic surface: 136.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.