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


PUBCHEM-ZINC00643515

 MMsINC code: MMs02719144
Type: Neutral
Formula: C16H14ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(ccc2C(OC)=O)C(OC)=O)cc1
InChI:   InChI=1/C16H14ClNO6S/c1-23-15(19)10-3-8-13(16(20)24-2)14(9-10)18-25(21,22)12-6-4-11(17)5-7-12/h3-9,18H,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)=71.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.808 g/mol  logS: -4.54447  SlogP: 2.714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204228  Sterimol/B1: 4.83586  Sterimol/B2: 5.15651  Sterimol/B3: 5.45578
  Sterimol/B4: 7.0802  Sterimol/L: 13.6938 
 
 Surface and Volume Properties
  Accessible surface: 584.706  Positive charged surface: 329.885  Negative charged surface: 254.821  Volume: 315.25
  Hydrophobic surface: 448.79  Hydrophilic surface: 135.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.