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


PUBCHEM-ZINC00483432

 MMsINC code: MMs02690949
Type: Neutral
Formula: C16H12F2N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cccc(F)c1F
InChI:   InChI=1/C16H12F2N2OS/c17-12-6-3-5-10(14(12)18)15(21)20-16-11(8-19)9-4-1-2-7-13(9)22-16/h3,5-6H,1-2,4,7H2,(H,20,21)

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)=64.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.347 g/mol  logS: -5.34958  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133784  Sterimol/B1: 2.9155  Sterimol/B2: 2.98688  Sterimol/B3: 4.26811
  Sterimol/B4: 5.41419  Sterimol/L: 16.1469 
 
 Surface and Volume Properties
  Accessible surface: 513.969  Positive charged surface: 280.694  Negative charged surface: 233.275  Volume: 274.5
  Hydrophobic surface: 421.897  Hydrophilic surface: 92.072
 
 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.