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ENAMINE-ZINC01044101

 MMsINC code: MMs01237649
Type: Neutral
Formula: C20H24O4S2
SMILES:   S(=O)(=O)(C1(S(=O)(=O)c2ccc(cc2)C)CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H24O4S2/c1-16-6-10-18(11-7-16)25(21,22)20(14-4-3-5-15-20)26(23,24)19-12-8-17(2)9-13-19/h6-13H,3-5,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.54 g/mol  logS: -5.93554  SlogP: 4.21144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906782  Sterimol/B1: 2.55901  Sterimol/B2: 4.21464  Sterimol/B3: 4.32705
  Sterimol/B4: 8.55986  Sterimol/L: 16.0128 
 
 Surface and Volume Properties
  Accessible surface: 577.007  Positive charged surface: 327.871  Negative charged surface: 249.136  Volume: 353
  Hydrophobic surface: 505.061  Hydrophilic surface: 71.946
 
 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.