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


CHEMDIV-ZINC00247730

 MMsINC code: MMs00845913
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H19NO2S/c1-11-6-5-7-15(10-11)17-20(18,19)16-13(3)8-12(2)9-14(16)4/h5-10,17H,1-4H3

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)=78.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.3155  SlogP: 3.72108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363732  Sterimol/B1: 2.28488  Sterimol/B2: 3.22013  Sterimol/B3: 6.63917
  Sterimol/B4: 6.69703  Sterimol/L: 12.4411 
 
 Surface and Volume Properties
  Accessible surface: 500.426  Positive charged surface: 289.462  Negative charged surface: 210.963  Volume: 278.125
  Hydrophobic surface: 437.891  Hydrophilic surface: 62.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.