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


ENAMINE-ZINC03450104

 MMsINC code: MMs01449887
Type: Neutral
Formula: C16H20N2O5S2
SMILES:   s1cc(nc1C)COC(=O)CCNS(=O)(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C16H20N2O5S2/c1-3-22-14-4-6-15(7-5-14)25(20,21)17-9-8-16(19)23-10-13-11-24-12(2)18-13/h4-7,11,17H,3,8-10H2,1-2H3

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)=29.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -2.67328  SlogP: 2.52842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317973  Sterimol/B1: 2.33843  Sterimol/B2: 3.2381  Sterimol/B3: 4.2485
  Sterimol/B4: 9.61755  Sterimol/L: 20.6098 
 
 Surface and Volume Properties
  Accessible surface: 666.175  Positive charged surface: 386.423  Negative charged surface: 279.752  Volume: 336.875
  Hydrophobic surface: 499.733  Hydrophilic surface: 166.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.