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


MAYBRIDGE-ZINC04344462

 MMsINC code: MMs02169820
Type: Neutral
Formula: C13H20N2S
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C(N)=N
InChI:   InChI=1/C13H20N2S/c1-7-8(2)10(4)12(6-16-13(14)15)11(5)9(7)3/h6H2,1-5H3,(H3,14,15)

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)=47.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -5.2552  SlogP: 3.62177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739574  Sterimol/B1: 3.15359  Sterimol/B2: 3.17876  Sterimol/B3: 4.74517
  Sterimol/B4: 4.74846  Sterimol/L: 13.5296 
 
 Surface and Volume Properties
  Accessible surface: 463.742  Positive charged surface: 294.54  Negative charged surface: 169.202  Volume: 244.75
  Hydrophobic surface: 315.414  Hydrophilic surface: 148.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.