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


PUBCHEM-ZINC05410971

 MMsINC code: MMs03260348
Type: Neutral
Formula: C7H14N2O4S2
SMILES:   S(SCCC(N)C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C7H14N2O4S2/c8-4(6(10)11)1-2-14-15-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/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)=43.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.331 g/mol  logS: -1.26239  SlogP: -0.4183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0676803  Sterimol/B1: 3.32202  Sterimol/B2: 3.49043  Sterimol/B3: 3.57277
  Sterimol/B4: 4.09255  Sterimol/L: 14.6746 
 
 Surface and Volume Properties
  Accessible surface: 455.051  Positive charged surface: 280.502  Negative charged surface: 174.549  Volume: 212.5
  Hydrophobic surface: 115.649  Hydrophilic surface: 339.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.