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


ASINEX-ZINC04371876

 MMsINC code: MMs00327835
Type: Neutral
Formula: C15H12F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1cccnc1
InChI:   InChI=1/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)9-4-2-6-25-9)11(20-13(23)21-14)8-3-1-5-19-7-8/h1-7,10-11,24H,(H2,20,21,23)/t10-,11-,14-/m0/s1

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)=53.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.339 g/mol  logS: -2.86174  SlogP: 2.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333838  Sterimol/B1: 2.3607  Sterimol/B2: 3.98494  Sterimol/B3: 4.56216
  Sterimol/B4: 8.34036  Sterimol/L: 12.2298 
 
 Surface and Volume Properties
  Accessible surface: 508.606  Positive charged surface: 250.391  Negative charged surface: 258.216  Volume: 285.125
  Hydrophobic surface: 292.971  Hydrophilic surface: 215.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.