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


CHEMBRIDGE-ZINC04749504

 MMsINC code: MMs00783290
Type: Neutral
Formula: C10H8F2N2OS
SMILES:   S1CCN=C1NC(=O)c1c(F)cccc1F
InChI:   InChI=1/C10H8F2N2OS/c11-6-2-1-3-7(12)8(6)9(15)14-10-13-4-5-16-10/h1-3H,4-5H2,(H,13,14,15)

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)=31.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.249 g/mol  logS: -3.79973  SlogP: 1.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535488  Sterimol/B1: 2.89297  Sterimol/B2: 3.69625  Sterimol/B3: 3.87888
  Sterimol/B4: 3.87941  Sterimol/L: 13.4424 
 
 Surface and Volume Properties
  Accessible surface: 419.686  Positive charged surface: 229.296  Negative charged surface: 190.39  Volume: 195.5
  Hydrophobic surface: 315.332  Hydrophilic surface: 104.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.