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


PUBCHEM-ZINC00562930

 MMsINC code: MMs02704147
Type: Neutral
Formula: C11H11FN2S
SMILES:   s1c(C)c(nc1Nc1ccc(F)cc1)C
InChI:   InChI=1/C11H11FN2S/c1-7-8(2)15-11(13-7)14-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)

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)=39.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.287 g/mol  logS: -3.39833  SlogP: 3.64264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318306  Sterimol/B1: 2.13094  Sterimol/B2: 2.14758  Sterimol/B3: 3.14962
  Sterimol/B4: 6.02846  Sterimol/L: 12.9764 
 
 Surface and Volume Properties
  Accessible surface: 425.735  Positive charged surface: 226.405  Negative charged surface: 199.33  Volume: 203.625
  Hydrophobic surface: 393.565  Hydrophilic surface: 32.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.