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IBS-ZINC01018724

 MMsINC code: MMs01760277
Type: Neutral
Formula: C17H17BrN2O3S
SMILES:   Brc1ccc(cc1)C1=NN(S(=O)(=O)C)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C17H17BrN2O3S/c1-23-15-9-5-13(6-10-15)17-11-16(19-20(17)24(2,21)22)12-3-7-14(18)8-4-12/h3-10,17H,11H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=111.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.304 g/mol  logS: -4.53838  SlogP: 3.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144736  Sterimol/B1: 2.52092  Sterimol/B2: 2.84267  Sterimol/B3: 5.47178
  Sterimol/B4: 9.10829  Sterimol/L: 17.0785 
 
 Surface and Volume Properties
  Accessible surface: 610.878  Positive charged surface: 321.519  Negative charged surface: 289.359  Volume: 335.25
  Hydrophobic surface: 538.362  Hydrophilic surface: 72.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.