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PUBCHEM-ZINC03000006

 MMsINC code: MMs02977955
Type: Neutral
Formula: C14H13BrO3S
SMILES:   Brc1ccc(S(Oc2cc(ccc2C)C)(=O)=O)cc1
InChI:   InChI=1/C14H13BrO3S/c1-10-3-4-11(2)14(9-10)18-19(16,17)13-7-5-12(15)6-8-13/h3-9H,1-2H3

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Potential Energy
Epot(MMFF94)=68.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.225 g/mol  logS: -5.20699  SlogP: 3.83364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107185  Sterimol/B1: 2.14686  Sterimol/B2: 2.46015  Sterimol/B3: 3.96471
  Sterimol/B4: 8.47667  Sterimol/L: 13.2735 
 
 Surface and Volume Properties
  Accessible surface: 489.805  Positive charged surface: 204.784  Negative charged surface: 285.022  Volume: 268.25
  Hydrophobic surface: 429.783  Hydrophilic surface: 60.022
 
 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.