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


IFLAB-ZINC04519546

 MMsINC code: MMs02058669
Type: Neutral
Formula: C17H19NO5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(OCC)=O
InChI:   InChI=1/C17H19NO5S2/c1-3-23-17(20)16(19)18-11-15(14-5-4-10-24-14)25(21,22)13-8-6-12(2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,19)/t15-/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)=80.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -4.48201  SlogP: 2.34632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424656  Sterimol/B1: 3.8281  Sterimol/B2: 3.84693  Sterimol/B3: 4.12175
  Sterimol/B4: 6.57181  Sterimol/L: 18.7729 
 
 Surface and Volume Properties
  Accessible surface: 623.399  Positive charged surface: 350.402  Negative charged surface: 272.997  Volume: 338.75
  Hydrophobic surface: 468.194  Hydrophilic surface: 155.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.