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


PUBCHEM-ZINC05419497

 MMsINC code: MMs03263301
Type: Ionized
Formula: C7H8NO4S-
SMILES:   S(=O)(=O)([O-])c1cc(cc(N)c1O)C
InChI:   InChI=1/C7H9NO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,8H2,1H3,(H,10,11,12)/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)=23.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: -1.33932  SlogP: 0.18692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499305  Sterimol/B1: 3.045  Sterimol/B2: 3.05333  Sterimol/B3: 3.1871
  Sterimol/B4: 5.95692  Sterimol/L: 10.3125 
 
 Surface and Volume Properties
  Accessible surface: 351.731  Positive charged surface: 167.719  Negative charged surface: 184.012  Volume: 159.625
  Hydrophobic surface: 159.094  Hydrophilic surface: 192.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:


MMs03263300
PUBCHEM-ZINC05419497