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


MAYBRIDGE-ZINC00096535

 MMsINC code: MMs02131069
Type: Neutral
Formula: C12H8F3N3S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2C(F)(F)F)C)c1
InChI:   InChI=1/C12H8F3N3S/c1-7-5-10(12(13,14)15)18-11(16-7)6-8(17-18)9-3-2-4-19-9/h2-6H,1H3

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)=43.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.277 g/mol  logS: -4.31012  SlogP: 4.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130203  Sterimol/B1: 2.46943  Sterimol/B2: 2.63652  Sterimol/B3: 2.63981
  Sterimol/B4: 6.2737  Sterimol/L: 14.4262 
 
 Surface and Volume Properties
  Accessible surface: 464.834  Positive charged surface: 175.405  Negative charged surface: 289.429  Volume: 224.125
  Hydrophobic surface: 330.084  Hydrophilic surface: 134.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.