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


PUBCHEM-ZINC05798781

 MMsINC code: MMs03390691
Type: Neutral
Formula: C14H16N2S2
SMILES:   S(Sc1ccc(cc1N)C)c1cc(ccc1N)C
InChI:   InChI=1/C14H16N2S2/c1-9-4-6-13(12(16)7-9)17-18-14-8-10(2)3-5-11(14)15/h3-8H,15-16H2,1-2H3

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)=79.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.428 g/mol  logS: -5.72354  SlogP: 4.26724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197805  Sterimol/B1: 2.37148  Sterimol/B2: 3.57717  Sterimol/B3: 5.81419
  Sterimol/B4: 6.44731  Sterimol/L: 13.006 
 
 Surface and Volume Properties
  Accessible surface: 501.882  Positive charged surface: 287.799  Negative charged surface: 214.082  Volume: 266
  Hydrophobic surface: 396.121  Hydrophilic surface: 105.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.