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


ASINEX-ZINC02324413

 MMsINC code: MMs00269013
Type: Neutral
Formula: C13H11FN2O2S
SMILES:   s1c2n(c3c(cc(F)cc3)c2nc1C)CC(OC)=O
InChI:   InChI=1/C13H11FN2O2S/c1-7-15-12-9-5-8(14)3-4-10(9)16(13(12)19-7)6-11(17)18-2/h3-5H,6H2,1-2H3

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)=54.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -3.71384  SlogP: 3.13792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839759  Sterimol/B1: 2.50624  Sterimol/B2: 2.73996  Sterimol/B3: 3.59217
  Sterimol/B4: 9.10198  Sterimol/L: 13.1945 
 
 Surface and Volume Properties
  Accessible surface: 484.945  Positive charged surface: 282.338  Negative charged surface: 197.353  Volume: 240.5
  Hydrophobic surface: 429.112  Hydrophilic surface: 55.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.