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


NCID-ZINC01767708

 MMsINC code: MMs02370293
Type: Neutral
Formula: C15H20O3S
SMILES:   S(OCC1C2CC1CCC2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H20O3S/c1-11-5-7-14(8-6-11)19(16,17)18-10-15-12-3-2-4-13(15)9-12/h5-8,12-13,15H,2-4,9-10H2,1H3/t12-,13+,15+

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)=64.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -4.8416  SlogP: 3.13652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122005  Sterimol/B1: 2.19393  Sterimol/B2: 3.43809  Sterimol/B3: 3.81223
  Sterimol/B4: 7.15414  Sterimol/L: 14.5067 
 
 Surface and Volume Properties
  Accessible surface: 504.13  Positive charged surface: 242.068  Negative charged surface: 177.069  Volume: 265.5
  Hydrophobic surface: 432.384  Hydrophilic surface: 71.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.