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


OAKWOOD-ZINC04290633

 MMsINC code: MMs02551207
Type: Neutral
Formula: C13H13FN2O2S
SMILES:   s1c(C(OCC)=O)c(nc1Nc1ccccc1F)C
InChI:   InChI=1/C13H13FN2O2S/c1-3-18-12(17)11-8(2)15-13(19-11)16-10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3,(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)=58.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -3.9468  SlogP: 3.51092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421067  Sterimol/B1: 1.969  Sterimol/B2: 2.71149  Sterimol/B3: 3.33644
  Sterimol/B4: 8.60861  Sterimol/L: 14.1454 
 
 Surface and Volume Properties
  Accessible surface: 508.165  Positive charged surface: 302.437  Negative charged surface: 205.727  Volume: 250
  Hydrophobic surface: 408.031  Hydrophilic surface: 100.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.