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PUBCHEM-ZINC00752701

 MMsINC code: MMs02737463
Type: Neutral
Formula: C20H18BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2)cc2c3c(oc12)CC(CC3=O)(C)C
InChI:   InChI=1/C20H18BrNO4S/c1-20(2)10-16(23)18-14-8-12(9-15(21)19(14)26-17(18)11-20)22-27(24,25)13-6-4-3-5-7-13/h3-9,22H,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=66.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.337 g/mol  logS: -7.33827  SlogP: 5.15117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132727  Sterimol/B1: 3.64416  Sterimol/B2: 4.5523  Sterimol/B3: 4.72465
  Sterimol/B4: 7.30984  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 624.179  Positive charged surface: 297.043  Negative charged surface: 322.487  Volume: 357.75
  Hydrophobic surface: 468.855  Hydrophilic surface: 155.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.