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


ENAMINE-ZINC00953566

 MMsINC code: MMs01236770
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(Oc2ccccc2OC)cc1
InChI:   InChI=1/C18H22N2O4S/c1-19-11-13-20(14-12-19)25(21,22)16-9-7-15(8-10-16)24-18-6-4-3-5-17(18)23-2/h3-10H,11-14H2,1-2H3

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)=97.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -3.17826  SlogP: 2.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593771  Sterimol/B1: 3.23754  Sterimol/B2: 3.39173  Sterimol/B3: 4.39575
  Sterimol/B4: 6.56247  Sterimol/L: 18.3281 
 
 Surface and Volume Properties
  Accessible surface: 610.662  Positive charged surface: 438.803  Negative charged surface: 171.859  Volume: 336.125
  Hydrophobic surface: 545.565  Hydrophilic surface: 65.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01236771
ENAMINE-ZINC00953566