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


ENAMINE-ZINC05635572

MMsINC code: MMs01629480

Type: Neutral
Formula: C17H19N3O4S2
SMILES:   S(CC(=O)Nc1ccccc1C(=O)C)c1ncc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H19N3O4S2/c1-12(21)14-6-4-5-7-15(14)19-16(22)11-25-17-9-8-13(10-18-17)26(23,24)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)

Download   format file 
Drug Similarity  |  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)=66.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.68166  SlogP: 2.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237726  Sterimol/B1: 2.45599  Sterimol/B2: 3.11736  Sterimol/B3: 4.45947
  Sterimol/B4: 7.66976  Sterimol/L: 19.2318 
 
 Surface and Volume Properties
  Accessible surface: 644.448  Positive charged surface: 403.332  Negative charged surface: 241.117  Volume: 348.75
  Hydrophobic surface: 482.043  Hydrophilic surface: 162.405
 
 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.