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


PUBCHEM-ZINC05828657

 MMsINC code: MMs03404079
Type: Neutral
Formula: C10H20N2O4S2
SMILES:   SCCN(CCN(CC(O)=O)CCS)CC(O)=O
InChI:   InChI=1/C10H20N2O4S2/c13-9(14)7-11(3-5-17)1-2-12(4-6-18)8-10(15)16/h17-18H,1-8H2,(H,13,14)(H,15,16)

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)=81.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.412 g/mol  logS: -1.35492  SlogP: -0.3808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744605  Sterimol/B1: 2.67096  Sterimol/B2: 3.43219  Sterimol/B3: 5.37673
  Sterimol/B4: 6.36635  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 542.085  Positive charged surface: 341.722  Negative charged surface: 200.363  Volume: 265.125
  Hydrophobic surface: 250.441  Hydrophilic surface: 291.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03404080
PUBCHEM-ZINC05828657