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


CHEMBRIDGE-ZINC00638240

 MMsINC code: MMs00637354
Type: Neutral
Formula: C15H10Cl3N3S
SMILES:   Clc1cc(Cl)ccc1-c1nc(SCc2ccccc2Cl)[nH]n1
InChI:   InChI=1/C15H10Cl3N3S/c16-10-5-6-11(13(18)7-10)14-19-15(21-20-14)22-8-9-3-1-2-4-12(9)17/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)=57.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.691 g/mol  logS: -8.26295  SlogP: 5.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049204  Sterimol/B1: 2.42105  Sterimol/B2: 4.08218  Sterimol/B3: 5.68717
  Sterimol/B4: 5.94651  Sterimol/L: 17.6534 
 
 Surface and Volume Properties
  Accessible surface: 566.076  Positive charged surface: 222.27  Negative charged surface: 343.806  Volume: 301.75
  Hydrophobic surface: 453.178  Hydrophilic surface: 112.898
 
 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.