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PUBCHEM-ZINC03470130

 MMsINC code: MMs03014884
Type: Neutral
Formula: C16H18O4S2
SMILES:   S(=O)(=O)(CCCCS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.86414  SlogP: 2.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386064  Sterimol/B1: 3.239  Sterimol/B2: 3.61717  Sterimol/B3: 3.61851
  Sterimol/B4: 4.5374  Sterimol/L: 19.2263 
 
 Surface and Volume Properties
  Accessible surface: 581.038  Positive charged surface: 286.151  Negative charged surface: 294.887  Volume: 304.375
  Hydrophobic surface: 470.466  Hydrophilic surface: 110.572
 
 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
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Ions/Tautomers related molecules: no related molecules available.