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IBS-ZINC02401932

 MMsINC code: MMs01852232
Type: Neutral
Formula: C17H14BrN3OS
SMILES:   Brc1ccc(Nc2sc(C(=O)Nc3ccccc3)c(n2)C)cc1
InChI:   InChI=1/C17H14BrN3OS/c1-11-15(16(22)20-13-5-3-2-4-6-13)23-17(19-11)21-14-9-7-12(18)8-10-14/h2-10H,1H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=85.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.289 g/mol  logS: -6.00326  SlogP: 5.20992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306003  Sterimol/B1: 2.29939  Sterimol/B2: 2.76289  Sterimol/B3: 3.19751
  Sterimol/B4: 9.85765  Sterimol/L: 16.955 
 
 Surface and Volume Properties
  Accessible surface: 597.05  Positive charged surface: 288.801  Negative charged surface: 308.249  Volume: 316.625
  Hydrophobic surface: 518.12  Hydrophilic surface: 78.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.