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


PUBCHEM-ZINC05698722

 MMsINC code: MMs03352126
Type: Neutral
Formula: C19H25NO2S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C19H25NO2S/c1-12-7-9-18(10-8-12)11-20-23(21,22)19-16(5)14(3)13(2)15(4)17(19)6/h7-10,20H,11H2,1-6H3

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)=100.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.48 g/mol  logS: -5.20738  SlogP: 4.28202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126037  Sterimol/B1: 2.86184  Sterimol/B2: 4.56491  Sterimol/B3: 5.21688
  Sterimol/B4: 6.03332  Sterimol/L: 16.2899 
 
 Surface and Volume Properties
  Accessible surface: 578.72  Positive charged surface: 327.923  Negative charged surface: 250.797  Volume: 331.625
  Hydrophobic surface: 514.527  Hydrophilic surface: 64.193
 
 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.