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


CHEMBRIDGE-ZINC00499331

 MMsINC code: MMs00630383
Type: Neutral
Formula: C16H11ClFN3OS
SMILES:   Clc1cc(Nc2sc(C(=O)c3ccc(F)cc3)c(n2)N)ccc1
InChI:   InChI=1/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(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)=72.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.801 g/mol  logS: -5.76371  SlogP: 4.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232955  Sterimol/B1: 2.097  Sterimol/B2: 3.96916  Sterimol/B3: 4.10904
  Sterimol/B4: 4.97401  Sterimol/L: 17.4287 
 
 Surface and Volume Properties
  Accessible surface: 547.683  Positive charged surface: 252.076  Negative charged surface: 295.607  Volume: 288.75
  Hydrophobic surface: 420.162  Hydrophilic surface: 127.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.