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PUBCHEM-ZINC02835695

 MMsINC code: MMs02933977
Type: Neutral
Formula: C16H14O2S2
SMILES:   S(=O)(=O)(\C=C\C=C\Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14O2S2/c17-20(18,16-11-5-2-6-12-16)14-8-7-13-19-15-9-3-1-4-10-15/h1-14H/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -4.88645  SlogP: 4.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430994  Sterimol/B1: 3.45788  Sterimol/B2: 3.72715  Sterimol/B3: 4.60254
  Sterimol/B4: 5.23512  Sterimol/L: 17.4594 
 
 Surface and Volume Properties
  Accessible surface: 562.368  Positive charged surface: 256.724  Negative charged surface: 305.644  Volume: 283.75
  Hydrophobic surface: 466.861  Hydrophilic surface: 95.507
 
 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
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Ions/Tautomers related molecules: no related molecules available.