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


PUBCHEM-ZINC03013941

 MMsINC code: MMs02979765
Type: Neutral
Formula: C26H20ClNO6S3
SMILES:   Clc1ccc(S(=O)(=O)c2cc(SC(CS(=O)(=O)c3cc([N+](=O)[O-])ccc3)c3
ccccc3)ccc2)cc1
InChI:   InChI=1/C26H20ClNO6S3/c27-20-12-14-23(15-13-20)37(33,34)25-11-5-9-22(17-25)35-26(19-6-2-1-3-7-19)18-36(31,32)24-10-4-8-21(16-24)28(29)30/h1-17,26H,18H2/t26-/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)=129.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.098 g/mol  logS: -9.59828  SlogP: 6.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124631  Sterimol/B1: 2.85068  Sterimol/B2: 3.13885  Sterimol/B3: 7.02037
  Sterimol/B4: 9.19474  Sterimol/L: 20.3835 
 
 Surface and Volume Properties
  Accessible surface: 811.891  Positive charged surface: 309.322  Negative charged surface: 502.569  Volume: 475.875
  Hydrophobic surface: 611.007  Hydrophilic surface: 200.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.