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


PUBCHEM-ZINC00363833

 MMsINC code: MMs02663310
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)CC
InChI:   InChI=1/C9H11NO4S/c1-2-15(13,14)10-8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

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)=19.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.51947  SlogP: 1.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143691  Sterimol/B1: 2.43811  Sterimol/B2: 3.57289  Sterimol/B3: 4.9188
  Sterimol/B4: 4.98768  Sterimol/L: 12.8252 
 
 Surface and Volume Properties
  Accessible surface: 411.883  Positive charged surface: 226.487  Negative charged surface: 185.395  Volume: 193.875
  Hydrophobic surface: 211.439  Hydrophilic surface: 200.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02663311
PUBCHEM-ZINC00363833