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


IFLAB-ZINC04139543

 MMsINC code: MMs02021838
Type: Neutral
Formula: C18H25N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C18H25N3O2S2/c1-15(19-25(22,23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)21-12-10-20(2)11-13-21/h3-9,14-15,18-19H,10-13H2,1-2H3/t15-,18-/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)=108.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.549 g/mol  logS: -3.06926  SlogP: 2.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163701  Sterimol/B1: 2.82071  Sterimol/B2: 4.40183  Sterimol/B3: 4.89338
  Sterimol/B4: 8.0793  Sterimol/L: 14.3777 
 
 Surface and Volume Properties
  Accessible surface: 594.01  Positive charged surface: 375.941  Negative charged surface: 218.069  Volume: 350.625
  Hydrophobic surface: 513.569  Hydrophilic surface: 80.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021839
IFLAB-ZINC04139543