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


PUBCHEM-ZINC02555654

 MMsINC code: MMs02900416
Type: Neutral
Formula: C4H9NO4S
SMILES:   S(O)(=O)CCC(N)C(O)=O
InChI:   InChI=1/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/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)=26.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.185 g/mol  logS: 0.35046  SlogP: -1.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115484  Sterimol/B1: 2.73549  Sterimol/B2: 3.18061  Sterimol/B3: 3.1956
  Sterimol/B4: 4.18873  Sterimol/L: 11.1581 
 
 Surface and Volume Properties
  Accessible surface: 327.739  Positive charged surface: 206.004  Negative charged surface: 121.735  Volume: 130.625
  Hydrophobic surface: 73.9167  Hydrophilic surface: 253.8223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02900417
PUBCHEM-ZINC02555654