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


ENAMINE-ZINC04818599

 MMsINC code: MMs01553065
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)N1CCCC1)=O
InChI:   InChI=1/C17H18N2O5S2/c20-15(19-9-3-4-10-19)12-24-17(21)13-6-1-2-7-14(13)18-26(22,23)16-8-5-11-25-16/h1-2,5-8,11,18H,3-4,9-10,12H2

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)=75.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -4.01242  SlogP: 2.3281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877854  Sterimol/B1: 2.32338  Sterimol/B2: 3.88509  Sterimol/B3: 5.31512
  Sterimol/B4: 8.81224  Sterimol/L: 16.3536 
 
 Surface and Volume Properties
  Accessible surface: 623.598  Positive charged surface: 360.732  Negative charged surface: 262.866  Volume: 335.75
  Hydrophobic surface: 488.81  Hydrophilic surface: 134.788
 
 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.