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ASINEX-ZINC01348086

 MMsINC code: MMs00242323
Type: Neutral
Formula: C16H17BrN2O3S
SMILES:   Brc1ccccc1S(=O)(=O)N1CCC(O)(CC1)c1cccnc1
InChI:   InChI=1/C16H17BrN2O3S/c17-14-5-1-2-6-15(14)23(21,22)19-10-7-16(20,8-11-19)13-4-3-9-18-12-13/h1-6,9,12,20H,7-8,10-11H2

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Potential Energy
Epot(MMFF94)=74.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.293 g/mol  logS: -3.24843  SlogP: 2.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161923  Sterimol/B1: 3.01906  Sterimol/B2: 3.3107  Sterimol/B3: 5.63452
  Sterimol/B4: 6.13838  Sterimol/L: 13.7576 
 
 Surface and Volume Properties
  Accessible surface: 518.382  Positive charged surface: 291.187  Negative charged surface: 227.195  Volume: 311.625
  Hydrophobic surface: 422.583  Hydrophilic surface: 95.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.