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


NCID-ZINC01647620

 MMsINC code: MMs02288064
Type: Neutral
Formula: C12H26N2O4S2+2
SMILES:   S(SCC([N+](C)(C)C)C(O)=O)CC([N+](C)(C)C)C(O)=O
InChI:   InChI=1/C12H24N2O4S2/c1-13(2,3)9(11(15)16)7-19-20-8-10(12(17)18)14(4,5)6/h9-10H,7-8H2,1-6H3/p+2/t9-,10+

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)=220.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.482 g/mol  logS: -1.21292  SlogP: 0.6866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934709  Sterimol/B1: 2.24707  Sterimol/B2: 3.2771  Sterimol/B3: 4.71814
  Sterimol/B4: 5.98216  Sterimol/L: 13.7631 
 
 Surface and Volume Properties
  Accessible surface: 519.038  Positive charged surface: 416.197  Negative charged surface: 102.841  Volume: 295.875
  Hydrophobic surface: 252.455  Hydrophilic surface: 266.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.