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


PUBCHEM-ZINC00340917

 MMsINC code: MMs02659218
Type: Neutral
Formula: C10H12O3S
SMILES:   S(C)c1ccc(OCC(O)=O)cc1C
InChI:   InChI=1/C10H12O3S/c1-7-5-8(13-6-10(11)12)3-4-9(7)14-2/h3-5H,6H2,1-2H3,(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)=47.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.61297  SlogP: 2.18032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189289  Sterimol/B1: 2.32472  Sterimol/B2: 2.38048  Sterimol/B3: 2.51171
  Sterimol/B4: 6.51939  Sterimol/L: 13.9614 
 
 Surface and Volume Properties
  Accessible surface: 421.194  Positive charged surface: 238.465  Negative charged surface: 182.729  Volume: 198.5
  Hydrophobic surface: 277.571  Hydrophilic surface: 143.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02659219
PUBCHEM-ZINC00340917