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


ASINEX-ZINC00830073

 MMsINC code: MMs00185076
Type: Neutral
Formula: C20H13FN2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(F)cc3)cc1O)cccc2
InChI:   InChI=1/C20H13FN2O2S/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-15(17(24)11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)

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)=99.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.4 g/mol  logS: -6.65867  SlogP: 5.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703008  Sterimol/B1: 2.3937  Sterimol/B2: 2.75139  Sterimol/B3: 2.87177
  Sterimol/B4: 5.99248  Sterimol/L: 20.7392 
 
 Surface and Volume Properties
  Accessible surface: 597.918  Positive charged surface: 302.924  Negative charged surface: 294.994  Volume: 322.5
  Hydrophobic surface: 501.008  Hydrophilic surface: 96.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.