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


PUBCHEM-ZINC06477201

 MMsINC code: MMs03756618
Type: Neutral
Formula: C17H12F3N4S+
SMILES:   S(c1ncc(cc1)C(F)(F)F)c1[n+]2c3c(cccc3)c(cc2[nH]n1)C
InChI:   InChI=1/C17H11F3N4S/c1-10-8-14-22-23-16(24(14)13-5-3-2-4-12(10)13)25-15-7-6-11(9-21-15)17(18,19)20/h2-9H,1H3/p+1

Download   format file 
Drug Similarity  |  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)=105.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.371 g/mol  logS: -7.45445  SlogP: 4.48652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636389  Sterimol/B1: 2.18242  Sterimol/B2: 2.80822  Sterimol/B3: 3.05547
  Sterimol/B4: 7.01672  Sterimol/L: 16.447 
 
 Surface and Volume Properties
  Accessible surface: 553.136  Positive charged surface: 264.448  Negative charged surface: 283.378  Volume: 297.625
  Hydrophobic surface: 365.632  Hydrophilic surface: 187.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.