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


ASINEX-ZINC00727641

 MMsINC code: MMs00155489
Type: Neutral
Formula: C20H17Cl2NO4S2
SMILES:   Clc1cc(Cl)ccc1N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H17Cl2NO4S2/c1-14-3-8-17(9-4-14)28(24,25)23(20-12-7-16(21)13-19(20)22)29(26,27)18-10-5-15(2)6-11-18/h3-13H,1-2H3

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)=62.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.397 g/mol  logS: -7.4041  SlogP: 5.19444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808921  Sterimol/B1: 3.0383  Sterimol/B2: 3.72542  Sterimol/B3: 4.72148
  Sterimol/B4: 10.1498  Sterimol/L: 16.7117 
 
 Surface and Volume Properties
  Accessible surface: 639.412  Positive charged surface: 284.619  Negative charged surface: 354.793  Volume: 386.5
  Hydrophobic surface: 573.215  Hydrophilic surface: 66.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.