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MDPI-ZINC03067619

 MMsINC code: MMs02176369
Type: Neutral
Formula: C26H20S4
SMILES:   S(C(Sc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H20S4/c1-5-13-21(14-6-1)27-25(28-22-15-7-2-8-16-22)26(29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.71 g/mol  logS: -11.6023  SlogP: 9.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394965  Sterimol/B1: 2.19786  Sterimol/B2: 3.41474  Sterimol/B3: 6.3813
  Sterimol/B4: 10.0223  Sterimol/L: 13.5027 
 
 Surface and Volume Properties
  Accessible surface: 725.119  Positive charged surface: 359.884  Negative charged surface: 365.235  Volume: 434
  Hydrophobic surface: 660.392  Hydrophilic surface: 64.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.