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


ASINEX-ZINC00137536

 MMsINC code: MMs00081217
Type: Neutral
Formula: C11H10FN3OS
SMILES:   s1cc(nc1NC(=O)Nc1ccc(F)cc1)C
InChI:   InChI=1/C11H10FN3OS/c1-7-6-17-11(13-7)15-10(16)14-9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,13,14,15,16)

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)=34.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.33179  SlogP: 3.23462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147739  Sterimol/B1: 2.5369  Sterimol/B2: 2.64818  Sterimol/B3: 3.48153
  Sterimol/B4: 4.26236  Sterimol/L: 15.6568 
 
 Surface and Volume Properties
  Accessible surface: 461.52  Positive charged surface: 247.358  Negative charged surface: 214.162  Volume: 216.875
  Hydrophobic surface: 368.34  Hydrophilic surface: 93.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.