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


PUBCHEM-ZINC05828605

 MMsINC code: MMs03404036
Type: Ionized
Formula: C8H13N2O2S4-
SMILES:   SC(S)=NC(CCCCN=C(S)S)C(=O)[O-]
InChI:   InChI=1/C8H14N2O2S4/c11-6(12)5(10-8(15)16)3-1-2-4-9-7(13)14/h5H,1-4H2,(H,11,12)(H2,9,13,14)(H2,10,15,16)/p-1/t5-/m1/s1

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)=34.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.468 g/mol  logS: -5.48206  SlogP: 0.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915573  Sterimol/B1: 3.15738  Sterimol/B2: 3.97273  Sterimol/B3: 4.36176
  Sterimol/B4: 5.39295  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 513.26  Positive charged surface: 219.23  Negative charged surface: 294.029  Volume: 249.375
  Hydrophobic surface: 195.257  Hydrophilic surface: 318.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03404035
PUBCHEM-ZINC05828605