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PUBCHEM-ZINC02940545

 MMsINC code: MMs02963487
Type: Neutral
Formula: C20H20BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)N2CCC(=CC2)c2ccccc2)cc1
InChI:   InChI=1/C20H20BrNO3S/c21-18-6-8-19(9-7-18)26(24,25)15-12-20(23)22-13-10-17(11-14-22)16-4-2-1-3-5-16/h1-10H,11-15H2

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Potential Energy
Epot(MMFF94)=56.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.354 g/mol  logS: -4.87853  SlogP: 3.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505995  Sterimol/B1: 3.29043  Sterimol/B2: 3.45727  Sterimol/B3: 4.52754
  Sterimol/B4: 5.42042  Sterimol/L: 21.3553 
 
 Surface and Volume Properties
  Accessible surface: 668.369  Positive charged surface: 336.009  Negative charged surface: 332.36  Volume: 364.625
  Hydrophobic surface: 566.685  Hydrophilic surface: 101.684
 
 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.