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


PUBCHEM-ZINC05459185

 MMsINC code: MMs03275994
Type: Ionized
Formula: C6H13N2O3S+
SMILES:   S1(=O)(=O)CC(NC(=O)C)C([NH3+])C1
InChI:   InChI=1/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/p+1/t5-,6+/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)=-1.61899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.247 g/mol  logS: 0.30255  SlogP: -2.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258412  Sterimol/B1: 3.08801  Sterimol/B2: 3.50531  Sterimol/B3: 3.84756
  Sterimol/B4: 4.66365  Sterimol/L: 10.809 
 
 Surface and Volume Properties
  Accessible surface: 352.719  Positive charged surface: 225.731  Negative charged surface: 126.988  Volume: 164.125
  Hydrophobic surface: 191.227  Hydrophilic surface: 161.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03275993
PUBCHEM-ZINC05459185