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NCID-ZINC01720970

 MMsINC code: MMs02345865
Type: Neutral
Formula: C11H7BrF6O3S
SMILES:   Brc1ccc(S(OC(C=C)(C(F)(F)F)C(F)(F)F)(=O)=O)cc1
InChI:   InChI=1/C11H7BrF6O3S/c1-2-9(10(13,14)15,11(16,17)18)21-22(19,20)8-5-3-7(12)4-6-8/h2-6H,1H2

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Potential Energy
Epot(MMFF94)=202.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.132 g/mol  logS: -5.53273  SlogP: 5.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237556  Sterimol/B1: 2.70003  Sterimol/B2: 3.37748  Sterimol/B3: 5.11054
  Sterimol/B4: 5.20711  Sterimol/L: 12.7699 
 
 Surface and Volume Properties
  Accessible surface: 444.313  Positive charged surface: 94.2788  Negative charged surface: 350.034  Volume: 245.125
  Hydrophobic surface: 220.989  Hydrophilic surface: 223.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.