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


CHEMBRIDGE-ZINC04811221

 MMsINC code: MMs00789757
Type: Neutral
Formula: C13H8ClFN4OS2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2cc(F)ccc2n1
InChI:   InChI=1/C13H8ClFN4OS2/c1-21-12-16-5-7(14)10(18-12)11(20)19-13-17-8-3-2-6(15)4-9(8)22-13/h2-5H,1H3,(H,17,19,20)

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)=48.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.817 g/mol  logS: -6.34991  SlogP: 3.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249383  Sterimol/B1: 2.37438  Sterimol/B2: 2.37562  Sterimol/B3: 2.62764
  Sterimol/B4: 7.25028  Sterimol/L: 17.6309 
 
 Surface and Volume Properties
  Accessible surface: 549.335  Positive charged surface: 263.04  Negative charged surface: 286.295  Volume: 279.25
  Hydrophobic surface: 401.591  Hydrophilic surface: 147.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.