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


MAYBRIDGE-ZINC00082441

 MMsINC code: MMs02129102
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1cc(cc1NC(=O)Nc1ccc(F)cc1)C
InChI:   InChI=1/C12H11FN2OS/c1-8-6-11(17-7-8)15-12(16)14-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,14,15,16)

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)=47.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -3.67251  SlogP: 3.83962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01465  Sterimol/B1: 2.51115  Sterimol/B2: 2.70472  Sterimol/B3: 3.64616
  Sterimol/B4: 4.07127  Sterimol/L: 15.6682 
 
 Surface and Volume Properties
  Accessible surface: 465.07  Positive charged surface: 246.344  Negative charged surface: 218.727  Volume: 221.125
  Hydrophobic surface: 403.164  Hydrophilic surface: 61.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.