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


NCID-ZINC01560043

 MMsINC code: MMs02222544
Type: Neutral
Formula: C5H9NO4S
SMILES:   S(=O)(=O)(CC(=O)C)CC(=O)N
InChI:   InChI=1/C5H9NO4S/c1-4(7)2-11(9,10)3-5(6)8/h2-3H2,1H3,(H2,6,8)

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)=-1.38152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.196 g/mol  logS: -0.31898  SlogP: -1.5245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471488  Sterimol/B1: 2.34139  Sterimol/B2: 3.03519  Sterimol/B3: 3.03595
  Sterimol/B4: 3.64825  Sterimol/L: 12.3212 
 
 Surface and Volume Properties
  Accessible surface: 344.776  Positive charged surface: 203.839  Negative charged surface: 140.937  Volume: 144.125
  Hydrophobic surface: 151.216  Hydrophilic surface: 193.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.