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


PUBCHEM-ZINC05846139

 MMsINC code: MMs03413689
Type: Neutral
Formula: C7H15N3OS2
SMILES:   S(C(=S)N(CC)CC)CN(N=O)C
InChI:   InChI=1/C7H15N3OS2/c1-4-10(5-2)7(12)13-6-9(3)8-11/h4-6H2,1-3H3

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)=74.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.349 g/mol  logS: -2.73707  SlogP: 1.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122563  Sterimol/B1: 2.24135  Sterimol/B2: 3.03355  Sterimol/B3: 3.94166
  Sterimol/B4: 6.74043  Sterimol/L: 11.3792 
 
 Surface and Volume Properties
  Accessible surface: 411.568  Positive charged surface: 269.656  Negative charged surface: 141.912  Volume: 206.5
  Hydrophobic surface: 300.778  Hydrophilic surface: 110.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.