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


ENAMINE-ZINC03182253

 MMsINC code: MMs01298055
Type: Tautomer
Formula: C7H7N2O3S+
SMILES:   S(O)(=O)(=O)C=1Cc2[n+](C=1)cccn2
InChI:   InChI=1/C7H6N2O3S/c10-13(11,12)6-4-7-8-2-1-3-9(7)5-6/h1-3,5H,4H2/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)=12.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.53172  SlogP: -0.95433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427894  Sterimol/B1: 2.77214  Sterimol/B2: 3.06239  Sterimol/B3: 3.24915
  Sterimol/B4: 3.87289  Sterimol/L: 11.5468 
 
 Surface and Volume Properties
  Accessible surface: 358.618  Positive charged surface: 232.852  Negative charged surface: 125.766  Volume: 158
  Hydrophobic surface: 172.112  Hydrophilic surface: 186.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01298054
ENAMINE-ZINC03182253