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


PUBCHEM-ZINC04948310

 MMsINC code: MMs03185560
Type: Neutral
Formula: C9H10NO3S2+
SMILES:   s1c2c([n+](CC)c1S(O)(=O)=O)cccc2
InChI:   InChI=1/C9H9NO3S2/c1-2-10-7-5-3-4-6-8(7)14-9(10)15(11,12)13/h3-6H,2H2,1H3/p+1

Download   format file 
Drug Similarity  |  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)=34.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.315 g/mol  logS: -2.91863  SlogP: 1.1561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726167  Sterimol/B1: 2.06243  Sterimol/B2: 2.44968  Sterimol/B3: 4.20715
  Sterimol/B4: 6.60423  Sterimol/L: 11.7765 
 
 Surface and Volume Properties
  Accessible surface: 398.494  Positive charged surface: 199.522  Negative charged surface: 198.972  Volume: 197.375
  Hydrophobic surface: 254.477  Hydrophilic surface: 144.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs03185561
PUBCHEM-ZINC04948310