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


NCID-ZINC01619801

 MMsINC code: MMs02268154
Type: Neutral
Formula: C16H18O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)c1ccccc1)CCC)c1ccccc1
InChI:   InChI=1/C16H18O4S2/c1-2-9-16(21(17,18)14-10-5-3-6-11-14)22(19,20)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3

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)=35.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -4.38553  SlogP: 3.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168294  Sterimol/B1: 2.35167  Sterimol/B2: 3.43727  Sterimol/B3: 4.49696
  Sterimol/B4: 8.87851  Sterimol/L: 13.419 
 
 Surface and Volume Properties
  Accessible surface: 536.774  Positive charged surface: 285.584  Negative charged surface: 251.19  Volume: 300.5
  Hydrophobic surface: 436.417  Hydrophilic surface: 100.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.