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IBS-ZINC00646701

 MMsINC code: MMs01756452
Type: Neutral
Formula: C14H14BrN3O3S
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(S(=O)(=O)NCC)cc1
InChI:   InChI=1/C14H14BrN3O3S/c1-2-17-22(20,21)13-5-3-12(4-6-13)18-14(19)10-7-11(15)9-16-8-10/h3-9,17H,2H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=47.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.254 g/mol  logS: -3.35231  SlogP: 2.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452901  Sterimol/B1: 2.512  Sterimol/B2: 2.56457  Sterimol/B3: 5.0471
  Sterimol/B4: 5.88036  Sterimol/L: 18.5103 
 
 Surface and Volume Properties
  Accessible surface: 571.339  Positive charged surface: 291.586  Negative charged surface: 279.753  Volume: 300.375
  Hydrophobic surface: 411.293  Hydrophilic surface: 160.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.