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


NCID-ZINC01655491

 MMsINC code: MMs02294091
Type: Neutral
Formula: C6H9N2O2S+
SMILES:   s1cc[n+](CCC(O)=O)c1N
InChI:   InChI=1/C6H8N2O2S/c7-6-8(3-4-11-6)2-1-5(9)10/h3-4,7H,1-2H2,(H,9,10)/p+1

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)=5.81969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.32451  SlogP: 0.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992111  Sterimol/B1: 2.46512  Sterimol/B2: 2.79226  Sterimol/B3: 2.85849
  Sterimol/B4: 5.57057  Sterimol/L: 11.3482 
 
 Surface and Volume Properties
  Accessible surface: 347.581  Positive charged surface: 207.813  Negative charged surface: 139.767  Volume: 148.5
  Hydrophobic surface: 182.562  Hydrophilic surface: 165.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02294092
NCID-ZINC01655491