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


ASINEX-ZINC00297942

 MMsINC code: MMs00112677
Type: Neutral
Formula: C14H9Cl2NO2S
SMILES:   Clc1c2c(sc1C(=O)NCc1occc1)cc(Cl)cc2
InChI:   InChI=1/C14H9Cl2NO2S/c15-8-3-4-10-11(6-8)20-13(12(10)16)14(18)17-7-9-2-1-5-19-9/h1-6H,7H2,(H,17,18)

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)=31.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.203 g/mol  logS: -6.17241  SlogP: 4.9975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258744  Sterimol/B1: 2.99292  Sterimol/B2: 3.45973  Sterimol/B3: 3.50208
  Sterimol/B4: 6.32002  Sterimol/L: 16.1428 
 
 Surface and Volume Properties
  Accessible surface: 525.323  Positive charged surface: 191.75  Negative charged surface: 328.445  Volume: 264.625
  Hydrophobic surface: 467.805  Hydrophilic surface: 57.518
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.