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PUBCHEM-ZINC01842991

 MMsINC code: MMs02822371
Type: Neutral
Formula: C21H16O6S2
SMILES:   S(O)(=O)(=O)c1cc2c(cc1Cc1cc3c(cc1S(O)(=O)=O)cccc3)cccc2
InChI:   InChI=1/C21H16O6S2/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27)

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Potential Energy
Epot(MMFF94)=115.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -7.04371  SlogP: 2.94577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127677  Sterimol/B1: 2.72715  Sterimol/B2: 4.95786  Sterimol/B3: 5.20837
  Sterimol/B4: 7.09126  Sterimol/L: 15.5606 
 
 Surface and Volume Properties
  Accessible surface: 577.706  Positive charged surface: 272.7  Negative charged surface: 288.57  Volume: 347.25
  Hydrophobic surface: 409.033  Hydrophilic surface: 168.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02822372
PUBCHEM-ZINC01842991