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


PUBCHEM-ZINC06302226

 MMsINC code: MMs03667289
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C15H16N2O2S/c1-12-7-6-8-14(11-12)13(2)16-17-20(18,19)15-9-4-3-5-10-15/h3-11,17H,1-2H3/b16-13+

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)=92.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.29272  SlogP: 2.69752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103877  Sterimol/B1: 2.09696  Sterimol/B2: 3.97919  Sterimol/B3: 4.24234
  Sterimol/B4: 8.00151  Sterimol/L: 13.4287 
 
 Surface and Volume Properties
  Accessible surface: 528.881  Positive charged surface: 270.92  Negative charged surface: 257.961  Volume: 270.875
  Hydrophobic surface: 440.39  Hydrophilic surface: 88.491
 
 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.