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


CHEMBLOCK-ZINC04594284

 MMsINC code: MMs00560488
Type: Neutral
Formula: C16H14ClN3O4S2
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1c2nsnc2ccc1)C(OCC)=O
InChI:   InChI=1/C16H14ClN3O4S2/c1-2-24-16(21)14(10-6-3-4-7-11(10)17)20-26(22,23)13-9-5-8-12-15(13)19-25-18-12/h3-9,14,20H,2H2,1H3/t14-/m0/s1

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)=53.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.89 g/mol  logS: -4.97018  SlogP: 3.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195425  Sterimol/B1: 3.93443  Sterimol/B2: 5.2257  Sterimol/B3: 5.35583
  Sterimol/B4: 5.51727  Sterimol/L: 14.5328 
 
 Surface and Volume Properties
  Accessible surface: 556.984  Positive charged surface: 303.277  Negative charged surface: 253.706  Volume: 331.25
  Hydrophobic surface: 347.411  Hydrophilic surface: 209.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.