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


ENAMINE-ZINC05602682

 MMsINC code: MMs01626502
Type: Neutral
Formula: C14H13NO5S2
SMILES:   s1cccc1C(=O)COC(=O)c1cc(NS(=O)(=O)C)ccc1
InChI:   InChI=1/C14H13NO5S2/c1-22(18,19)15-11-5-2-4-10(8-11)14(17)20-9-12(16)13-6-3-7-21-13/h2-8,15H,9H2,1H3

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)=55.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.392 g/mol  logS: -3.51051  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317066  Sterimol/B1: 2.18087  Sterimol/B2: 2.79228  Sterimol/B3: 4.6311
  Sterimol/B4: 5.76942  Sterimol/L: 18.5474 
 
 Surface and Volume Properties
  Accessible surface: 559.991  Positive charged surface: 263.89  Negative charged surface: 296.102  Volume: 284.125
  Hydrophobic surface: 392.647  Hydrophilic surface: 167.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.