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


ACROSORGANICS-ZINC01693321

 MMsINC code: MMs00011169
Type: Neutral
Formula: C11H16O3S
SMILES:   S(OCCCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

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)=29.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -3.29825  SlogP: 2.50042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094175  Sterimol/B1: 2.74325  Sterimol/B2: 2.78282  Sterimol/B3: 4.11693
  Sterimol/B4: 6.6822  Sterimol/L: 13.9852 
 
 Surface and Volume Properties
  Accessible surface: 456.71  Positive charged surface: 268.245  Negative charged surface: 188.465  Volume: 217.875
  Hydrophobic surface: 359.392  Hydrophilic surface: 97.318
 
 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.