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


ASINEX-ZINC04124858

 MMsINC code: MMs00305800
Type: Neutral
Formula: C12H14N2S
SMILES:   S(CC#C)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C12H14N2S/c1-3-8-15-12-13-9(2)10-6-4-5-7-11(10)14-12/h1H,4-8H2,2H3

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)=15.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -4.23173  SlogP: 2.38907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357345  Sterimol/B1: 1.969  Sterimol/B2: 2.87601  Sterimol/B3: 3.02018
  Sterimol/B4: 6.90737  Sterimol/L: 15.0028 
 
 Surface and Volume Properties
  Accessible surface: 447.919  Positive charged surface: 266.17  Negative charged surface: 181.749  Volume: 220.875
  Hydrophobic surface: 362.754  Hydrophilic surface: 85.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.