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


PUBCHEM-ZINC03710559

 MMsINC code: MMs03053893
Type: Neutral
Formula: C8H14N2S
SMILES:   s1cc(nc1CN)C(C)(C)C
InChI:   InChI=1/C8H14N2S/c1-8(2,3)6-5-11-7(4-9)10-6/h5H,4,9H2,1-3H3

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)=33.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.66995  SlogP: 2.1657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156722  Sterimol/B1: 2.10836  Sterimol/B2: 3.53063  Sterimol/B3: 4.41225
  Sterimol/B4: 4.85845  Sterimol/L: 11.2163 
 
 Surface and Volume Properties
  Accessible surface: 378.83  Positive charged surface: 250.855  Negative charged surface: 127.974  Volume: 174.25
  Hydrophobic surface: 246.711  Hydrophilic surface: 132.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.