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


PUBCHEM-ZINC06567170

 MMsINC code: MMs03801167
Type: Neutral
Formula: C15H11F4N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F
InChI:   InChI=1/C15H11F4N3OS/c16-10-3-4-11(12(17)6-10)14(23,7-22-9-20-8-21-22)15(18,19)13-2-1-5-24-13/h1-6,8-9,23H,7H2/t14-/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)=87.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.331 g/mol  logS: -4.31062  SlogP: 4.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216474  Sterimol/B1: 3.31118  Sterimol/B2: 3.99433  Sterimol/B3: 4.23232
  Sterimol/B4: 5.54737  Sterimol/L: 13.9448 
 
 Surface and Volume Properties
  Accessible surface: 500.238  Positive charged surface: 246.184  Negative charged surface: 254.055  Volume: 281.125
  Hydrophobic surface: 382.562  Hydrophilic surface: 117.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.