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ACROSORGANICS-ZINC04261928

 MMsINC code: MMs00017022
Type: Neutral
Formula: C21H16Br2O5S
SMILES:   BrC1=C/C(/C=C(C)C1=O)=C(/c1ccccc1S(O)(=O)=O)\c1cc(C)c(O)c(Br
)c1
InChI:   InChI=1/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/b19-14-

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Potential Energy
Epot(MMFF94)=117.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.228 g/mol  logS: -7.25818  SlogP: 4.68001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.322202  Sterimol/B1: 3.29563  Sterimol/B2: 4.50547  Sterimol/B3: 6.92972
  Sterimol/B4: 7.70653  Sterimol/L: 12.6577 
 
 Surface and Volume Properties
  Accessible surface: 662.872  Positive charged surface: 268.491  Negative charged surface: 391.621  Volume: 393
  Hydrophobic surface: 512.496  Hydrophilic surface: 150.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00017023
ACROSORGANICS-ZINC04261928