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


PUBCHEM-ZINC05760636

 MMsINC code: MMs03374012
Type: Neutral
Formula: C7H9F3N2S
SMILES:   s1cc(nc1NC(C)C)C(F)(F)F
InChI:   InChI=1/C7H9F3N2S/c1-4(2)11-6-12-5(3-13-6)7(8,9)10/h3-4H,1-2H3,(H,11,12)

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)=30.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.223 g/mol  logS: -2.5166  SlogP: 3.2937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791769  Sterimol/B1: 2.42174  Sterimol/B2: 2.46948  Sterimol/B3: 3.83683
  Sterimol/B4: 4.30972  Sterimol/L: 11.7748 
 
 Surface and Volume Properties
  Accessible surface: 380.665  Positive charged surface: 173.498  Negative charged surface: 207.166  Volume: 167.875
  Hydrophobic surface: 187.271  Hydrophilic surface: 193.394
 
 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.