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


PUBCHEM-ZINC03821624

 MMsINC code: MMs03077231
Type: Neutral
Formula: C19H20ClNO6S
SMILES:   Clc1ccc(Oc2ccc(S(=O)(=O)C3(CCOCC3)CC(=O)NO)cc2)cc1
InChI:   InChI=1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

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)=131.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.889 g/mol  logS: -4.70146  SlogP: 3.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119516  Sterimol/B1: 3.79883  Sterimol/B2: 4.61535  Sterimol/B3: 4.86037
  Sterimol/B4: 6.89314  Sterimol/L: 17.0406 
 
 Surface and Volume Properties
  Accessible surface: 624.38  Positive charged surface: 335.792  Negative charged surface: 288.588  Volume: 357.25
  Hydrophobic surface: 462.754  Hydrophilic surface: 161.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.