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PUBCHEM-ZINC01068632

 MMsINC code: MMs02763652
Type: Neutral
Formula: C14H19BrN2O4S
SMILES:   Brc1ccc(N(S(=O)(=O)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C14H19BrN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.286 g/mol  logS: -3.25642  SlogP: 1.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436177  Sterimol/B1: 2.44017  Sterimol/B2: 2.91001  Sterimol/B3: 3.97271
  Sterimol/B4: 9.46645  Sterimol/L: 16.204 
 
 Surface and Volume Properties
  Accessible surface: 584.808  Positive charged surface: 326.668  Negative charged surface: 258.141  Volume: 312
  Hydrophobic surface: 481.069  Hydrophilic surface: 103.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.