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


PUBCHEM-ZINC03711101

 MMsINC code: MMs03054145
Type: Ionized
Formula: C8H15N2S+
SMILES:   s1cc(nc1C[NH2+]C)C(C)C
InChI:   InChI=1/C8H14N2S/c1-6(2)7-5-11-8(10-7)4-9-3/h5-6,9H,4H2,1-3H3/p+1

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)=6.98796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -0.51937  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102342  Sterimol/B1: 2.38539  Sterimol/B2: 2.8077  Sterimol/B3: 4.90873
  Sterimol/B4: 5.29503  Sterimol/L: 11.6431 
 
 Surface and Volume Properties
  Accessible surface: 402.366  Positive charged surface: 300.442  Negative charged surface: 101.923  Volume: 180.875
  Hydrophobic surface: 297.808  Hydrophilic surface: 104.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03054144
PUBCHEM-ZINC03711101