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


IFLAB-ZINC05153272

 MMsINC code: MMs02074918
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNS(=O)(=O)CC
InChI:   InChI=1/C17H22N2O2S2/c1-2-23(20,21)18-12-16(17-8-5-11-22-17)19-10-9-14-6-3-4-7-15(14)13-19/h3-8,11,16,18H,2,9-10,12-13H2,1H3/t16-/m1/s1

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)=72.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -3.15044  SlogP: 3.14867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186719  Sterimol/B1: 3.92767  Sterimol/B2: 4.36136  Sterimol/B3: 4.56499
  Sterimol/B4: 8.84426  Sterimol/L: 13.5176 
 
 Surface and Volume Properties
  Accessible surface: 574.274  Positive charged surface: 320.825  Negative charged surface: 253.449  Volume: 323.125
  Hydrophobic surface: 471.976  Hydrophilic surface: 102.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02074919
IFLAB-ZINC05153272