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


PUBCHEM-ZINC00380197

 MMsINC code: MMs02667600
Type: Neutral
Formula: C14H15NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C14H15NO2S/c1-11-8-9-12(2)14(10-11)18(16,17)15-13-6-4-3-5-7-13/h3-10,15H,1-2H3

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)=45.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.68111  SlogP: 3.10424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29088  Sterimol/B1: 2.14904  Sterimol/B2: 4.16243  Sterimol/B3: 4.52436
  Sterimol/B4: 7.56933  Sterimol/L: 11.0713 
 
 Surface and Volume Properties
  Accessible surface: 467.197  Positive charged surface: 254.066  Negative charged surface: 213.131  Volume: 246.875
  Hydrophobic surface: 394.777  Hydrophilic surface: 72.42
 
 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.