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


ENAMINE-ZINC05576413

 MMsINC code: MMs01624365
Type: Neutral
Formula: C20H11ClO5S
SMILES:   Clc1ccc(OC(=O)c2cc3S(=O)(=O)c4c(cccc4)C(=O)c3cc2)cc1
InChI:   InChI=1/C20H11ClO5S/c21-13-6-8-14(9-7-13)26-20(23)12-5-10-16-18(11-12)27(24,25)17-4-2-1-3-15(17)19(16)22/h1-11H

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)=92.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.822 g/mol  logS: -6.62509  SlogP: 3.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365402  Sterimol/B1: 3.30596  Sterimol/B2: 4.13545  Sterimol/B3: 4.13614
  Sterimol/B4: 4.6591  Sterimol/L: 19.9064 
 
 Surface and Volume Properties
  Accessible surface: 603.112  Positive charged surface: 241.304  Negative charged surface: 361.808  Volume: 326.25
  Hydrophobic surface: 473.983  Hydrophilic surface: 129.129
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.