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


ENAMINE-ZINC05446684

 MMsINC code: MMs01614758
Type: Neutral
Formula: C10H8F2O2S
SMILES:   S(C(F)F)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C10H8F2O2S/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-6,10H,(H,13,14)/b6-3+

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)=34.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.234 g/mol  logS: -2.96537  SlogP: 3.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011309  Sterimol/B1: 2.42325  Sterimol/B2: 2.63629  Sterimol/B3: 2.63985
  Sterimol/B4: 5.35227  Sterimol/L: 14.0035 
 
 Surface and Volume Properties
  Accessible surface: 404.252  Positive charged surface: 168.516  Negative charged surface: 235.735  Volume: 189.375
  Hydrophobic surface: 192.946  Hydrophilic surface: 211.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01614759
ENAMINE-ZINC05446684