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PUBCHEM-ZINC06468946

 MMsINC code: MMs03750546
Type: Neutral
Formula: C15H14BrNO3S
SMILES:   Brc1ccc(cc1)C(NC(=O)c1sc(cc1)C(OC)=O)C
InChI:   InChI=1/C15H14BrNO3S/c1-9(10-3-5-11(16)6-4-10)17-14(18)12-7-8-13(21-12)15(19)20-2/h3-9H,1-2H3,(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.251 g/mol  logS: -5.05783  SlogP: 3.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04892  Sterimol/B1: 2.26123  Sterimol/B2: 3.08894  Sterimol/B3: 4.67037
  Sterimol/B4: 7.86568  Sterimol/L: 16.1126 
 
 Surface and Volume Properties
  Accessible surface: 581.717  Positive charged surface: 273.957  Negative charged surface: 307.76  Volume: 298.5
  Hydrophobic surface: 481.925  Hydrophilic surface: 99.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.