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


PUBCHEM-ZINC05212462

 MMsINC code: MMs03224601
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(=O)(=O)(\N=C(/N)\c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O2S/c1-11-3-7-13(8-4-11)15(16)17-20(18,19)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17)

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)=64.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.72656  SlogP: 2.39764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788323  Sterimol/B1: 2.49921  Sterimol/B2: 3.08168  Sterimol/B3: 3.8606
  Sterimol/B4: 6.90994  Sterimol/L: 16.1928 
 
 Surface and Volume Properties
  Accessible surface: 521.124  Positive charged surface: 302.133  Negative charged surface: 218.991  Volume: 269.5
  Hydrophobic surface: 408.001  Hydrophilic surface: 113.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.