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


PUBCHEM-ZINC02010496

 MMsINC code: MMs02848752
Type: Ionized
Formula: C5H12NO3S+
SMILES:   S(C(O)C(OC)=O)CC[NH3+]
InChI:   InChI=1/C5H11NO3S/c1-9-4(7)5(8)10-3-2-6/h5,8H,2-3,6H2,1H3/p+1/t5-/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)=27.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.221 g/mol  logS: -0.33575  SlogP: -1.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638297  Sterimol/B1: 2.44731  Sterimol/B2: 2.90669  Sterimol/B3: 3.63758
  Sterimol/B4: 3.71911  Sterimol/L: 12.7807 
 
 Surface and Volume Properties
  Accessible surface: 372.113  Positive charged surface: 286.832  Negative charged surface: 85.2811  Volume: 151
  Hydrophobic surface: 176.454  Hydrophilic surface: 195.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02848751
PUBCHEM-ZINC02010496