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PUBCHEM-ZINC02496023

 MMsINC code: MMs02889595
Type: Neutral
Formula: C17H20BrNO3S
SMILES:   Brc1cc(C)c(S(=O)(=O)Nc2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C17H20BrNO3S/c1-3-4-11-22-16-8-6-15(7-9-16)19-23(20,21)17-10-5-14(18)12-13(17)2/h5-10,12,19H,3-4,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.321 g/mol  logS: -5.39216  SlogP: 4.73722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914469  Sterimol/B1: 3.86572  Sterimol/B2: 4.73428  Sterimol/B3: 5.02368
  Sterimol/B4: 5.8694  Sterimol/L: 16.6074 
 
 Surface and Volume Properties
  Accessible surface: 614.181  Positive charged surface: 318.226  Negative charged surface: 295.955  Volume: 334.5
  Hydrophobic surface: 511.584  Hydrophilic surface: 102.597
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.