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


PUBCHEM-ZINC05408164

 MMsINC code: MMs03258640
Type: Ionized
Formula: C17H18NO6S2-
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)/p-1/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)=50.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.464 g/mol  logS: -4.17445  SlogP: 0.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114412  Sterimol/B1: 2.75825  Sterimol/B2: 3.42388  Sterimol/B3: 6.01653
  Sterimol/B4: 6.96929  Sterimol/L: 16.3483 
 
 Surface and Volume Properties
  Accessible surface: 597.567  Positive charged surface: 277.369  Negative charged surface: 320.197  Volume: 338.375
  Hydrophobic surface: 379.128  Hydrophilic surface: 218.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs03258639
PUBCHEM-ZINC05408164