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


PUBCHEM-ZINC05113841

 MMsINC code: MMs03201959
Type: Neutral
Formula: C4H9NO5S2
SMILES:   S(S(O)(=O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C4H9NO5S2/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/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)=2.64696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.25 g/mol  logS: -0.60386  SlogP: -1.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109554  Sterimol/B1: 2.66714  Sterimol/B2: 3.37628  Sterimol/B3: 3.53791
  Sterimol/B4: 4.48242  Sterimol/L: 11.1175 
 
 Surface and Volume Properties
  Accessible surface: 365.425  Positive charged surface: 184.516  Negative charged surface: 180.909  Volume: 157.25
  Hydrophobic surface: 64.8251  Hydrophilic surface: 300.5999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03201960
PUBCHEM-ZINC05113841