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


CHEMDIV-ZINC00259882

 MMsINC code: MMs00847212
Type: Neutral
Formula: C11H14O4S
SMILES:   S(=O)(=O)(Cc1ccc(cc1)C)CCC(O)=O
InChI:   InChI=1/C11H14O4S/c1-9-2-4-10(5-3-9)8-16(14,15)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)

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)=22.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -1.82129  SlogP: 1.65092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521699  Sterimol/B1: 2.30293  Sterimol/B2: 3.61629  Sterimol/B3: 3.61985
  Sterimol/B4: 3.74959  Sterimol/L: 16.0772 
 
 Surface and Volume Properties
  Accessible surface: 460.769  Positive charged surface: 262.342  Negative charged surface: 198.427  Volume: 218.75
  Hydrophobic surface: 309.282  Hydrophilic surface: 151.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00847213
CHEMDIV-ZINC00259882