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


CHEMBRIDGE-ZINC00638242

 MMsINC code: MMs00637355
Type: Neutral
Formula: C15H10Cl2FN3S
SMILES:   Clc1cc(Cl)ccc1-c1nc(SCc2ccc(F)cc2)[nH]n1
InChI:   InChI=1/C15H10Cl2FN3S/c16-10-3-6-12(13(17)7-10)14-19-15(21-20-14)22-8-9-1-4-11(18)5-2-9/h1-7H,8H2,(H,19,20,21)

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)=55.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.236 g/mol  logS: -7.82364  SlogP: 5.4763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440366  Sterimol/B1: 2.42234  Sterimol/B2: 4.32956  Sterimol/B3: 4.8173
  Sterimol/B4: 5.44916  Sterimol/L: 17.9289 
 
 Surface and Volume Properties
  Accessible surface: 551.308  Positive charged surface: 234.98  Negative charged surface: 316.328  Volume: 290.625
  Hydrophobic surface: 435.833  Hydrophilic surface: 115.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.