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


NCID-ZINC01695168

 MMsINC code: MMs02326197
Type: Ionized
Formula: C8H22N2O2S2+2
SMILES:   S(SCC[NH+](C)C)(=O)(=O)CC[NH+](C)C
InChI:   InChI=1/C8H20N2O2S2/c1-9(2)5-7-13-14(11,12)8-6-10(3)4/h5-8H2,1-4H3/p+2

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)=15.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.408 g/mol  logS: -0.55251  SlogP: -2.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563904  Sterimol/B1: 2.11134  Sterimol/B2: 3.2094  Sterimol/B3: 4.52689
  Sterimol/B4: 4.68777  Sterimol/L: 15.6503 
 
 Surface and Volume Properties
  Accessible surface: 486.376  Positive charged surface: 398.014  Negative charged surface: 88.3625  Volume: 239
  Hydrophobic surface: 286.013  Hydrophilic surface: 200.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02326196
NCID-ZINC01695168