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


ASINEX-ZINC00643695

 MMsINC code: MMs00144744
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(c1C(OC)=O)C(CC2)C(OC)=O
InChI:   InChI=1/C22H19ClN2O6S/c1-10-15(18(25-31-10)11-6-4-5-7-13(11)23)19(26)24-20-17(22(28)30-3)16-12(21(27)29-2)8-9-14(16)32-20/h4-7,12H,8-9H2,1-3H3,(H,24,26)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=141.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.64714  SlogP: 4.60659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217443  Sterimol/B1: 2.09618  Sterimol/B2: 3.37968  Sterimol/B3: 6.78168
  Sterimol/B4: 9.44256  Sterimol/L: 15.8387 
 
 Surface and Volume Properties
  Accessible surface: 721.412  Positive charged surface: 418.996  Negative charged surface: 302.416  Volume: 404.125
  Hydrophobic surface: 632.075  Hydrophilic surface: 89.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.