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PUBCHEM-ZINC02889749

 MMsINC code: MMs02954841
Type: Neutral
Formula: C21H18BrNO4S
SMILES:   Brc1ccc(cc1)-c1csc(NC(=O)COc2ccc(cc2)C)c1C(OC)=O
InChI:   InChI=1/C21H18BrNO4S/c1-13-3-9-16(10-4-13)27-11-18(24)23-20-19(21(25)26-2)17(12-28-20)14-5-7-15(22)8-6-14/h3-10,12H,11H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=108.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -7.76912  SlogP: 5.29012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142139  Sterimol/B1: 3.04069  Sterimol/B2: 3.08664  Sterimol/B3: 4.81515
  Sterimol/B4: 5.48829  Sterimol/L: 22.5436 
 
 Surface and Volume Properties
  Accessible surface: 704.734  Positive charged surface: 350.764  Negative charged surface: 353.969  Volume: 381
  Hydrophobic surface: 623.795  Hydrophilic surface: 80.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.