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PUBCHEM-ZINC06468038

 MMsINC code: MMs03749709
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-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0072 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: 0.0489825  Sterimol/B1: 2.2615  Sterimol/B2: 3.09028  Sterimol/B3: 4.67075
  Sterimol/B4: 7.86554  Sterimol/L: 16.1117 
 
 Surface and Volume Properties
  Accessible surface: 584.469  Positive charged surface: 276.442  Negative charged surface: 308.027  Volume: 298.875
  Hydrophobic surface: 483.865  Hydrophilic surface: 100.604
 
 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.