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


ENAMINE-ZINC03270786

 MMsINC code: MMs01342426
Type: Neutral
Formula: C16H16ClNO7S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(ccc2OC)C(O)=O)c(OC)cc1OC
InChI:   InChI=1/C16H16ClNO7S/c1-23-12-5-4-9(16(19)20)6-15(12)26(21,22)18-11-7-10(17)13(24-2)8-14(11)25-3/h4-8,18H,1-3H3,(H,19,20)

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)=91.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.823 g/mol  logS: -3.90155  SlogP: 2.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121912  Sterimol/B1: 2.39381  Sterimol/B2: 2.49721  Sterimol/B3: 6.24284
  Sterimol/B4: 8.73512  Sterimol/L: 13.3861 
 
 Surface and Volume Properties
  Accessible surface: 588.721  Positive charged surface: 376.601  Negative charged surface: 212.12  Volume: 325.875
  Hydrophobic surface: 413.075  Hydrophilic surface: 175.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01342427
ENAMINE-ZINC03270786