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ENAMINE-ZINC00710096

 MMsINC code: MMs01235199
Type: Neutral
Formula: C22H19BrN2O3S
SMILES:   Brc1ccc(cc1)C1N(S(=O)(=O)c2ccccc2)N=C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C22H19BrN2O3S/c1-28-19-13-9-16(10-14-19)21-15-22(17-7-11-18(23)12-8-17)25(24-21)29(26,27)20-5-3-2-4-6-20/h2-14,22H,15H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=134.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.375 g/mol  logS: -6.36224  SlogP: 5.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114684  Sterimol/B1: 3.87476  Sterimol/B2: 5.5661  Sterimol/B3: 5.83921
  Sterimol/B4: 5.90752  Sterimol/L: 16.9055 
 
 Surface and Volume Properties
  Accessible surface: 651.315  Positive charged surface: 328.973  Negative charged surface: 322.343  Volume: 391.375
  Hydrophobic surface: 570.552  Hydrophilic surface: 80.763
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.