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


CHEMBRIDGE-ZINC01147951

 MMsINC code: MMs00671779
Type: Neutral
Formula: C16H13Cl2N3S
SMILES:   Clc1cc(ccc1Cl)C1=NNC(=S)N1CCc1ccccc1
InChI:   InChI=1/C16H13Cl2N3S/c17-13-7-6-12(10-14(13)18)15-19-20-16(22)21(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,22)

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)=92.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.273 g/mol  logS: -6.36042  SlogP: 4.08777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280915  Sterimol/B1: 2.51514  Sterimol/B2: 3.13725  Sterimol/B3: 5.12075
  Sterimol/B4: 8.06872  Sterimol/L: 14.8832 
 
 Surface and Volume Properties
  Accessible surface: 538.028  Positive charged surface: 208.15  Negative charged surface: 329.878  Volume: 305.75
  Hydrophobic surface: 407.981  Hydrophilic surface: 130.047
 
 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.