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PUBCHEM-ZINC01070838

MMsINC code: MMs02763967

Type: Neutral
Formula: C16H13BrFN3O2S
SMILES:   Brc1ccc(cc1)-c1cn(S(=O)(=O)c2cc(C)c(F)cc2)nc1N
InChI:   InChI=1/C16H13BrFN3O2S/c1-10-8-13(6-7-15(10)18)24(22,23)21-9-14(16(19)20-21)11-2-4-12(17)5-3-11/h2-9H,1H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=82.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.267 g/mol  logS: -5.76624  SlogP: 3.57932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968955  Sterimol/B1: 2.40307  Sterimol/B2: 4.08858  Sterimol/B3: 5.52189
  Sterimol/B4: 6.40325  Sterimol/L: 17.1934 
 
 Surface and Volume Properties
  Accessible surface: 593.58  Positive charged surface: 253.637  Negative charged surface: 339.943  Volume: 317.25
  Hydrophobic surface: 441.674  Hydrophilic surface: 151.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.