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


PUBCHEM-ZINC05408164

 MMsINC code: MMs03258639
Type: Neutral
Formula: C17H19NO6S2
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)NC(C(C)C)C(O)=O)ccc1)c1ccccc1
InChI:   InChI=1/C17H19NO6S2/c1-12(2)16(17(19)20)18-26(23,24)15-10-6-9-14(11-15)25(21,22)13-7-4-3-5-8-13/h3-12,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

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)=56.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -3.914  SlogP: 1.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138969  Sterimol/B1: 3.11212  Sterimol/B2: 3.27958  Sterimol/B3: 6.33656
  Sterimol/B4: 7.11078  Sterimol/L: 15.9064 
 
 Surface and Volume Properties
  Accessible surface: 591.083  Positive charged surface: 301.723  Negative charged surface: 289.36  Volume: 337.25
  Hydrophobic surface: 374.77  Hydrophilic surface: 216.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03258640
PUBCHEM-ZINC05408164