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ACROSORGANICS-ZINC04261928

 MMsINC code: MMs00017023
Type: Ionized
Formula: C21H15Br2O5S-
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)/p-1/b19-14-

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Potential Energy
Epot(MMFF94)=92.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.22 g/mol  logS: -7.3297  SlogP: 4.90311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308396  Sterimol/B1: 3.34494  Sterimol/B2: 3.50136  Sterimol/B3: 7.38265
  Sterimol/B4: 8.55561  Sterimol/L: 12.7816 
 
 Surface and Volume Properties
  Accessible surface: 664.14  Positive charged surface: 248.393  Negative charged surface: 414.89  Volume: 395.125
  Hydrophobic surface: 516.419  Hydrophilic surface: 147.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00017022
ACROSORGANICS-ZINC04261928