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


KEYORGANICS-ZINC01395920

 MMsINC code: MMs02103045
Type: Neutral
Formula: C10H12O5S
SMILES:   s1ccc(OCC(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C10H12O5S/c1-3-14-8(11)6-15-7-4-5-16-9(7)10(12)13-2/h4-5H,3,6H2,1-2H3

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)=40.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -2.35904  SlogP: 1.4766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0165243  Sterimol/B1: 2.37773  Sterimol/B2: 2.37995  Sterimol/B3: 3.79812
  Sterimol/B4: 6.21269  Sterimol/L: 15.2702 
 
 Surface and Volume Properties
  Accessible surface: 476.999  Positive charged surface: 306.417  Negative charged surface: 170.581  Volume: 216.375
  Hydrophobic surface: 370.365  Hydrophilic surface: 106.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.