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


PUBCHEM-ZINC06455091

 MMsINC code: MMs03742642
Type: Neutral
Formula: C20H14FN4OS2+
SMILES:   s1cc[n+]2cc([nH]c12)CSC1=Nc2c(cccc2)C(=O)N1c1ccccc1F
InChI:   InChI=1/C20H13FN4OS2/c21-15-6-2-4-8-17(15)25-18(26)14-5-1-3-7-16(14)23-20(25)28-12-13-11-24-9-10-27-19(24)22-13/h1-11H,12H2/p+1

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)=110.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -7.17765  SlogP: 4.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757914  Sterimol/B1: 3.46523  Sterimol/B2: 3.7713  Sterimol/B3: 3.88337
  Sterimol/B4: 10.082  Sterimol/L: 17.5581 
 
 Surface and Volume Properties
  Accessible surface: 643.413  Positive charged surface: 359.81  Negative charged surface: 283.603  Volume: 352.625
  Hydrophobic surface: 531.822  Hydrophilic surface: 111.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.