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


OAKWOOD-ZINC00967258

 MMsINC code: MMs02543081
Type: Neutral
Formula: C4H3F3N2S
SMILES:   s1cc(nc1N)C(F)(F)F
InChI:   InChI=1/C4H3F3N2S/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9)

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)=21.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.142 g/mol  logS: -1.7866  SlogP: 2.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443652  Sterimol/B1: 2.18518  Sterimol/B2: 2.56731  Sterimol/B3: 2.81558
  Sterimol/B4: 4.74024  Sterimol/L: 9.35904 
 
 Surface and Volume Properties
  Accessible surface: 293.911  Positive charged surface: 100.573  Negative charged surface: 193.338  Volume: 113.375
  Hydrophobic surface: 91.4522  Hydrophilic surface: 202.4588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.