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


KEYORGANICS-ZINC01393624

 MMsINC code: MMs02101546
Type: Neutral
Formula: C12H11F3N6O2S
SMILES:   S(=O)(=O)(C)C=1C=Nc2n(nc(c2)-c2cnn(C)c2C(F)(F)F)C=1N
InChI:   InChI=1/C12H11F3N6O2S/c1-20-10(12(13,14)15)6(4-18-20)7-3-9-17-5-8(24(2,22)23)11(16)21(9)19-7/h3-5H,16H2,1-2H3

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)=96.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.32 g/mol  logS: -2.76198  SlogP: 1.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322597  Sterimol/B1: 3.04  Sterimol/B2: 3.29477  Sterimol/B3: 3.37668
  Sterimol/B4: 5.26297  Sterimol/L: 16.0979 
 
 Surface and Volume Properties
  Accessible surface: 519.66  Positive charged surface: 278.947  Negative charged surface: 234.871  Volume: 272.25
  Hydrophobic surface: 270.288  Hydrophilic surface: 249.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.