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PUBCHEM-ZINC02813594

 MMsINC code: MMs02931838
Type: Neutral
Formula: C16H11BrO3S
SMILES:   Brc1ccc(S(Oc2cc3c(cc2)cccc3)(=O)=O)cc1
InChI:   InChI=1/C16H11BrO3S/c17-14-6-9-16(10-7-14)21(18,19)20-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H

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Potential Energy
Epot(MMFF94)=78.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.231 g/mol  logS: -6.45048  SlogP: 4.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614643  Sterimol/B1: 3.0881  Sterimol/B2: 3.39036  Sterimol/B3: 3.92844
  Sterimol/B4: 6.3497  Sterimol/L: 14.765 
 
 Surface and Volume Properties
  Accessible surface: 518.932  Positive charged surface: 194.044  Negative charged surface: 315.157  Volume: 280.25
  Hydrophobic surface: 447.634  Hydrophilic surface: 71.298
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.