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


PUBCHEM-ZINC05419497

 MMsINC code: MMs03263300
Type: Neutral
Formula: C7H9NO4S
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)

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)=30.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -1.2678  SlogP: -0.03618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540631  Sterimol/B1: 2.29929  Sterimol/B2: 2.30518  Sterimol/B3: 3.45784
  Sterimol/B4: 6.95066  Sterimol/L: 9.81801 
 
 Surface and Volume Properties
  Accessible surface: 362.284  Positive charged surface: 199.212  Negative charged surface: 163.073  Volume: 163.25
  Hydrophobic surface: 156.864  Hydrophilic surface: 205.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03263301
PUBCHEM-ZINC05419497