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


NCID-ZINC01714123

 MMsINC code: MMs02340455
Type: Neutral
Formula: C9H5F3O6S2
SMILES:   S(SC(F)(F)F)(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C9H5F3O6S2/c10-9(11,12)19-20(17,18)6-2-4(7(13)14)1-5(3-6)8(15)16/h1-3H,(H,13,14)(H,15,16)

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)=5.01638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.259 g/mol  logS: -3.70712  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109185  Sterimol/B1: 3.6063  Sterimol/B2: 3.7855  Sterimol/B3: 5.1137
  Sterimol/B4: 5.20342  Sterimol/L: 12.1122 
 
 Surface and Volume Properties
  Accessible surface: 444.215  Positive charged surface: 141.889  Negative charged surface: 302.326  Volume: 217.875
  Hydrophobic surface: 68.1336  Hydrophilic surface: 376.0814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02340456
NCID-ZINC01714123