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


PUBCHEM-ZINC05167328

 MMsINC code: MMs03219565
Type: Neutral
Formula: C8H14N2O4S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCC(=O)N
InChI:   InChI=1/C8H14N2O4S/c1-5(11)10-6(8(13)14)4-15-3-2-7(9)12/h6H,2-4H2,1H3,(H2,9,12)(H,10,11)(H,13,14)/t6-/m0/s1

Download   format file 
Drug Similarity  |  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)=18.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.276 g/mol  logS: -0.91867  SlogP: -0.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420919  Sterimol/B1: 2.13381  Sterimol/B2: 2.49058  Sterimol/B3: 3.374
  Sterimol/B4: 7.66438  Sterimol/L: 13.8447 
 
 Surface and Volume Properties
  Accessible surface: 458.563  Positive charged surface: 296.098  Negative charged surface: 162.466  Volume: 206.5
  Hydrophobic surface: 193.844  Hydrophilic surface: 264.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03219566
PUBCHEM-ZINC05167328