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


ASINEX-ZINC00900051

 MMsINC code: MMs00212349
Type: Neutral
Formula: C17H14ClN3O3S2
SMILES:   Clc1ccc(cc1)CSC=1NC(=O)C=C(N=1)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H14ClN3O3S2/c18-13-8-6-12(7-9-13)11-25-17-19-15(10-16(22)20-17)21-26(23,24)14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22)

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)=16.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.902 g/mol  logS: -6.20371  SlogP: 3.1453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897461  Sterimol/B1: 2.32198  Sterimol/B2: 3.35613  Sterimol/B3: 6.41863
  Sterimol/B4: 6.67958  Sterimol/L: 18.2347 
 
 Surface and Volume Properties
  Accessible surface: 619.351  Positive charged surface: 275.221  Negative charged surface: 344.13  Volume: 334.625
  Hydrophobic surface: 405.676  Hydrophilic surface: 213.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.