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


CHEMBRIDGE-ZINC00827003

 MMsINC code: MMs00644656
Type: Neutral
Formula: C17H11F3N4O2S
SMILES:   s1cccc1C1=Nc2n(nc(c2)C(=O)NCc2occc2)C(=C1)C(F)(F)F
InChI:   InChI=1/C17H11F3N4O2S/c18-17(19,20)14-7-11(13-4-2-6-27-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-1-5-26-10/h1-8H,9H2,(H,21,25)

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)=57.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.361 g/mol  logS: -5.67812  SlogP: 4.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017442  Sterimol/B1: 2.98109  Sterimol/B2: 3.49642  Sterimol/B3: 4.35807
  Sterimol/B4: 5.69962  Sterimol/L: 19.2639 
 
 Surface and Volume Properties
  Accessible surface: 613.71  Positive charged surface: 234.847  Negative charged surface: 378.862  Volume: 316.375
  Hydrophobic surface: 415.002  Hydrophilic surface: 198.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.