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NCID-ZINC01638663

 MMsINC code: MMs02281099
Type: Neutral
Formula: C16H14O4S2
SMILES:   S(=O)(=O)(\C=C\C=C\S(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -4.00574  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758513  Sterimol/B1: 2.42086  Sterimol/B2: 3.71267  Sterimol/B3: 4.02506
  Sterimol/B4: 6.75005  Sterimol/L: 15.6584 
 
 Surface and Volume Properties
  Accessible surface: 577.059  Positive charged surface: 245.104  Negative charged surface: 331.955  Volume: 292
  Hydrophobic surface: 457.967  Hydrophilic surface: 119.092
 
 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.