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


ENAMINE-ZINC03195880

 MMsINC code: MMs01302881
Type: Ionized
Formula: C13H8F2NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(F)cc1F
InChI:   InChI=1/C13H9F2NO4S/c14-8-5-6-12(10(15)7-8)21(19,20)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)/p-1

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)=3.90275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.272 g/mol  logS: -3.86653  SlogP: 1.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435799  Sterimol/B1: 2.90871  Sterimol/B2: 3.92665  Sterimol/B3: 5.26967
  Sterimol/B4: 6.43484  Sterimol/L: 10.6287 
 
 Surface and Volume Properties
  Accessible surface: 441.472  Positive charged surface: 171.983  Negative charged surface: 269.489  Volume: 240.625
  Hydrophobic surface: 305.143  Hydrophilic surface: 136.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01302880
ENAMINE-ZINC03195880