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


PUBCHEM-ZINC05764102

 MMsINC code: MMs03377507
Type: Neutral
Formula: C11H11NO3S
SMILES:   S(c1ccccc1C(O)=O)C1NC(=O)CC1
InChI:   InChI=1/C11H11NO3S/c13-9-5-6-10(12-9)16-8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)(H,14,15)/t10-/m1/s1

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)=49.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.66151  SlogP: 1.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659628  Sterimol/B1: 2.86372  Sterimol/B2: 2.89731  Sterimol/B3: 3.26759
  Sterimol/B4: 6.33811  Sterimol/L: 12.6535 
 
 Surface and Volume Properties
  Accessible surface: 420.42  Positive charged surface: 243.403  Negative charged surface: 177.017  Volume: 208
  Hydrophobic surface: 228.518  Hydrophilic surface: 191.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03377508
PUBCHEM-ZINC05764102