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


PUBCHEM-ZINC02921131

 MMsINC code: MMs02959849
Type: Ionized
Formula: C28H19Cl2N2O6S-
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3cc(C(=O)[O-])c(Cl)cc3)\C2
=O)=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)17-6-4-5-7-19(17)29)25(33)22(39-28)13-16-9-11-21(38-16)15-8-10-20(30)18(12-15)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/p-1/b22-13-/t24-/m1/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)=46.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.44 g/mol  logS: -10.1651  SlogP: 5.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751456  Sterimol/B1: 3.90332  Sterimol/B2: 4.59297  Sterimol/B3: 4.74481
  Sterimol/B4: 7.90465  Sterimol/L: 20.4895 
 
 Surface and Volume Properties
  Accessible surface: 823.973  Positive charged surface: 363.967  Negative charged surface: 460.006  Volume: 492.25
  Hydrophobic surface: 623.033  Hydrophilic surface: 200.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02959848
PUBCHEM-ZINC02921131