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


PUBCHEM-ZINC05720066

 MMsINC code: MMs03357993
Type: Neutral
Formula: C7H9NO5S
SMILES:   S(Oc1ccccc1O)(=O)(=O)NOC
InChI:   InChI=1/C7H9NO5S/c1-12-8-14(10,11)13-7-5-3-2-4-6(7)9/h2-5,8-9H,1H3

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)=51.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.217 g/mol  logS: -1.53089  SlogP: 0.1668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615828  Sterimol/B1: 2.9063  Sterimol/B2: 2.91166  Sterimol/B3: 3.43005
  Sterimol/B4: 5.57508  Sterimol/L: 11.5355 
 
 Surface and Volume Properties
  Accessible surface: 374.822  Positive charged surface: 206.117  Negative charged surface: 168.705  Volume: 170.625
  Hydrophobic surface: 256.229  Hydrophilic surface: 118.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.