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


KEYORGANICS-ZINC00170203

 MMsINC code: MMs02093354
Type: Neutral
Formula: C10H12O4S
SMILES:   s1ccc(OC(C(=O)C)C)c1C(OC)=O
InChI:   InChI=1/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3/t7-/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)=47.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.28958  SlogP: 1.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905377  Sterimol/B1: 2.12205  Sterimol/B2: 4.32894  Sterimol/B3: 4.96558
  Sterimol/B4: 5.4252  Sterimol/L: 13.1365 
 
 Surface and Volume Properties
  Accessible surface: 439.765  Positive charged surface: 255.707  Negative charged surface: 184.058  Volume: 205.75
  Hydrophobic surface: 344.194  Hydrophilic surface: 95.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.