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


PUBCHEM-ZINC06709677

 MMsINC code: MMs03845332
Type: Neutral
Formula: C14H16N2O2S2
SMILES:   s1c(ccc1\C=N\NS(=O)(=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C14H16N2O2S2/c1-3-12-5-8-14(9-6-12)20(17,18)16-15-10-13-7-4-11(2)19-13/h4-10,16H,3H2,1-2H3/b15-10+

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)=74.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.426 g/mol  logS: -4.62184  SlogP: 2.93129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067485  Sterimol/B1: 2.98651  Sterimol/B2: 3.32069  Sterimol/B3: 4.28304
  Sterimol/B4: 7.823  Sterimol/L: 15.3039 
 
 Surface and Volume Properties
  Accessible surface: 557.325  Positive charged surface: 301.299  Negative charged surface: 256.026  Volume: 281
  Hydrophobic surface: 423.422  Hydrophilic surface: 133.903
 
 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.