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APOLLO-ZINC00160880

 MMsINC code: MMs00045970
Type: Neutral
Formula: C6H5BrO3S
SMILES:   Brc1scc(C(O)=O)c1OC
InChI:   InChI=1/C6H5BrO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=18.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.073 g/mol  logS: -2.46006  SlogP: 2.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558014  Sterimol/B1: 2.20711  Sterimol/B2: 2.29518  Sterimol/B3: 2.91556
  Sterimol/B4: 6.34404  Sterimol/L: 9.73661 
 
 Surface and Volume Properties
  Accessible surface: 350.611  Positive charged surface: 148.614  Negative charged surface: 201.997  Volume: 159.25
  Hydrophobic surface: 254.07  Hydrophilic surface: 96.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00045971
APOLLO-ZINC00160880