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


PUBCHEM-ZINC02900145

 MMsINC code: MMs02956297
Type: Neutral
Formula: C17H19IN2O4S
SMILES:   Ic1ccccc1NS(=O)(=O)c1ccc(NC(OCCCC)=O)cc1
InChI:   InChI=1/C17H19IN2O4S/c1-2-3-12-24-17(21)19-13-8-10-14(11-9-13)25(22,23)20-16-7-5-4-6-15(16)18/h4-11,20H,2-3,12H2,1H3,(H,19,21)

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)=49.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.319 g/mol  logS: -5.36135  SlogP: 4.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058213  Sterimol/B1: 4.48187  Sterimol/B2: 4.86552  Sterimol/B3: 5.01682
  Sterimol/B4: 5.76435  Sterimol/L: 18.5858 
 
 Surface and Volume Properties
  Accessible surface: 650.897  Positive charged surface: 347.819  Negative charged surface: 303.078  Volume: 351
  Hydrophobic surface: 494.516  Hydrophilic surface: 156.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.