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


PUBCHEM-ZINC01291425

 MMsINC code: MMs02795483
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1ccccc1CSc1nnc(n1N)-c1ccc(F)cc1
InChI:   InChI=1/C15H12ClFN4S/c16-13-4-2-1-3-11(13)9-22-15-20-19-14(21(15)18)10-5-7-12(17)8-6-10/h1-8H,9,18H2

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)=72.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.806 g/mol  logS: -7.06928  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389593  Sterimol/B1: 2.55191  Sterimol/B2: 3.12584  Sterimol/B3: 4.4944
  Sterimol/B4: 5.45064  Sterimol/L: 18.4748 
 
 Surface and Volume Properties
  Accessible surface: 550.411  Positive charged surface: 246.204  Negative charged surface: 304.207  Volume: 286.625
  Hydrophobic surface: 427.212  Hydrophilic surface: 123.199
 
 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.