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


PUBCHEM-ZINC00296885

 MMsINC code: MMs02651468
Type: Neutral
Formula: C16H16NO2S2+
SMILES:   s1c2c([n+](C)c1CS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H16NO2S2/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3/q+1

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)=63.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -4.15394  SlogP: 3.63372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233829  Sterimol/B1: 2.45424  Sterimol/B2: 3.78584  Sterimol/B3: 3.84074
  Sterimol/B4: 4.3535  Sterimol/L: 17.4386 
 
 Surface and Volume Properties
  Accessible surface: 537.539  Positive charged surface: 290.653  Negative charged surface: 246.885  Volume: 288
  Hydrophobic surface: 467.701  Hydrophilic surface: 69.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.