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


ASINEX-ZINC00052845

 MMsINC code: MMs00065644
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1ccc(F)cc1
InChI:   InChI=1/C12H11FN2OS/c1-8(16)15-12-14-7-11(17-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,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)=34.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -3.31653  SlogP: 2.83137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998766  Sterimol/B1: 3.27081  Sterimol/B2: 3.42533  Sterimol/B3: 4.42762
  Sterimol/B4: 4.52983  Sterimol/L: 14.3938 
 
 Surface and Volume Properties
  Accessible surface: 455.614  Positive charged surface: 258.563  Negative charged surface: 197.05  Volume: 225.875
  Hydrophobic surface: 380.668  Hydrophilic surface: 74.946
 
 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.