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


ASINEX-ZINC00042193

 MMsINC code: MMs00062979
Type: Neutral
Formula: C16H12ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C16H12ClNOS/c1-10-5-4-6-11(9-10)18-16(19)15-14(17)12-7-2-3-8-13(12)20-15/h2-9H,1H3,(H,18,19)

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)=63.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.797 g/mol  logS: -6.21643  SlogP: 5.11542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151809  Sterimol/B1: 2.4304  Sterimol/B2: 2.6988  Sterimol/B3: 3.21123
  Sterimol/B4: 6.08801  Sterimol/L: 16.5953 
 
 Surface and Volume Properties
  Accessible surface: 513.096  Positive charged surface: 238.246  Negative charged surface: 269.58  Volume: 270.625
  Hydrophobic surface: 480.867  Hydrophilic surface: 32.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.