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


ENAMINE-ZINC03368300

 MMsINC code: MMs01400048
Type: Neutral
Formula: C16H21NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(OCCC)c(OCCC)cc1
InChI:   InChI=1/C16H21NO4S2/c1-3-9-20-14-8-7-13(12-15(14)21-10-4-2)17-23(18,19)16-6-5-11-22-16/h5-8,11-12,17H,3-4,9-10H2,1-2H3

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)=63.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.479 g/mol  logS: -4.17045  SlogP: 4.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169602  Sterimol/B1: 3.43677  Sterimol/B2: 4.59339  Sterimol/B3: 4.64837
  Sterimol/B4: 9.68645  Sterimol/L: 15.298 
 
 Surface and Volume Properties
  Accessible surface: 621.97  Positive charged surface: 376.708  Negative charged surface: 245.261  Volume: 323.5
  Hydrophobic surface: 483.763  Hydrophilic surface: 138.207
 
 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.