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PUBCHEM-ZINC01119491

 MMsINC code: MMs02773922
Type: Neutral
Formula: C15H15BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C15H15BrN2O3S/c1-11-2-6-13(7-3-11)18-15(19)10-17-22(20,21)14-8-4-12(16)5-9-14/h2-9,17H,10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=50.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.266 g/mol  logS: -4.7836  SlogP: 2.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516067  Sterimol/B1: 3.29324  Sterimol/B2: 4.44148  Sterimol/B3: 4.9388
  Sterimol/B4: 5.09394  Sterimol/L: 17.9286 
 
 Surface and Volume Properties
  Accessible surface: 594.983  Positive charged surface: 271.883  Negative charged surface: 323.1  Volume: 304.875
  Hydrophobic surface: 464.33  Hydrophilic surface: 130.653
 
 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: no related molecules available.