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


NCID-ZINC05051830

 MMsINC code: MMs02433525
Type: Neutral
Formula: C16H18O2S2
SMILES:   S(=O)(CCS(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H18O2S2/c1-13-3-7-15(8-4-13)19(17)11-12-20(18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3/t19-,20+

Download   format file 
Drug Similarity  |  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)=59.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -4.7074  SlogP: 3.21884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261166  Sterimol/B1: 3.02682  Sterimol/B2: 3.58322  Sterimol/B3: 3.8131
  Sterimol/B4: 4.06008  Sterimol/L: 19.1481 
 
 Surface and Volume Properties
  Accessible surface: 571.28  Positive charged surface: 339.388  Negative charged surface: 231.892  Volume: 294.875
  Hydrophobic surface: 481.515  Hydrophilic surface: 89.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.