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


PUBCHEM-ZINC05133778

 MMsINC code: MMs03208698
Type: Ionized
Formula: C7H16N3S+
SMILES:   S(CC[NH+]1CCCC1)C(N)=N
InChI:   InChI=1/C7H15N3S/c8-7(9)11-6-5-10-3-1-2-4-10/h1-6H2,(H3,8,9)/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)=-12.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: -1.54358  SlogP: -0.70823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625519  Sterimol/B1: 2.43679  Sterimol/B2: 2.53312  Sterimol/B3: 3.41376
  Sterimol/B4: 4.39706  Sterimol/L: 13.3995 
 
 Surface and Volume Properties
  Accessible surface: 394.541  Positive charged surface: 310.505  Negative charged surface: 84.0354  Volume: 178
  Hydrophobic surface: 212.001  Hydrophilic surface: 182.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03208697
PUBCHEM-ZINC05133778