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


ENAMINE-ZINC03557957

 MMsINC code: MMs01507551
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChI:   InChI=1/C17H20N2O4S2/c1-13-4-5-15(25(21,22)19-6-8-23-9-7-19)11-16(13)17(20)18-12-14-3-2-10-24-14/h2-5,10-11H,6-9,12H2,1H3,(H,18,20)

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)=68.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.78454  SlogP: 2.27382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755026  Sterimol/B1: 2.21228  Sterimol/B2: 2.72008  Sterimol/B3: 4.64827
  Sterimol/B4: 10.2706  Sterimol/L: 14.6581 
 
 Surface and Volume Properties
  Accessible surface: 620.431  Positive charged surface: 370.436  Negative charged surface: 249.995  Volume: 336.75
  Hydrophobic surface: 517.035  Hydrophilic surface: 103.396
 
 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.