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


ENAMINE-ZINC04207035

 MMsINC code: MMs01534657
Type: Neutral
Formula: C11H8FNO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

Download   format file 
Drug Similarity  |  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)=35.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.254 g/mol  logS: -3.67086  SlogP: 2.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00617285  Sterimol/B1: 2.18668  Sterimol/B2: 2.3451  Sterimol/B3: 2.51217
  Sterimol/B4: 6.06979  Sterimol/L: 13.5705 
 
 Surface and Volume Properties
  Accessible surface: 420.609  Positive charged surface: 205.625  Negative charged surface: 214.985  Volume: 198.375
  Hydrophobic surface: 316.446  Hydrophilic surface: 104.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01534658
ENAMINE-ZINC04207035