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ASINEX-ZINC00822586

 MMsINC code: MMs00181585
Type: Neutral
Formula: C19H18BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(OC)cc2)cc2c1oc1CCCCc12
InChI:   InChI=1/C19H18BrNO4S/c1-24-13-6-8-14(9-7-13)26(22,23)21-12-10-16-15-4-2-3-5-18(15)25-19(16)17(20)11-12/h6-11,21H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=55.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.326 g/mol  logS: -6.72163  SlogP: 4.88344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128575  Sterimol/B1: 2.4783  Sterimol/B2: 3.84044  Sterimol/B3: 3.95182
  Sterimol/B4: 10.3129  Sterimol/L: 13.7989 
 
 Surface and Volume Properties
  Accessible surface: 614.835  Positive charged surface: 361.455  Negative charged surface: 251.066  Volume: 349.125
  Hydrophobic surface: 516.205  Hydrophilic surface: 98.63
 
 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.