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


CHEMSTAR-ZINC04065217

 MMsINC code: MMs01093560
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(O)(=O)(=O)c1cc(cc(N)c1)C(O)=O
InChI:   InChI=1/C7H7NO5S/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)

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)=19.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.12523  SlogP: -0.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376505  Sterimol/B1: 2.73781  Sterimol/B2: 2.85135  Sterimol/B3: 4.24719
  Sterimol/B4: 5.28869  Sterimol/L: 11.1328 
 
 Surface and Volume Properties
  Accessible surface: 370.499  Positive charged surface: 180.246  Negative charged surface: 190.253  Volume: 162.75
  Hydrophobic surface: 92.8822  Hydrophilic surface: 277.6168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs01093561
CHEMSTAR-ZINC04065217