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


CHEMDIV-ZINC00266751

 MMsINC code: MMs00848372
Type: Neutral
Formula: C14H14O3S
SMILES:   S(Cc1ccc(cc1)C)Cc1oc(cc1)C(O)=O
InChI:   InChI=1/C14H14O3S/c1-10-2-4-11(5-3-10)8-18-9-12-6-7-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)

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)=42.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -4.46603  SlogP: 4.25242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671897  Sterimol/B1: 2.48276  Sterimol/B2: 3.52975  Sterimol/B3: 4.73108
  Sterimol/B4: 4.83066  Sterimol/L: 16.8145 
 
 Surface and Volume Properties
  Accessible surface: 523.662  Positive charged surface: 298.012  Negative charged surface: 225.65  Volume: 249.25
  Hydrophobic surface: 368.524  Hydrophilic surface: 155.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00848373
CHEMDIV-ZINC00266751