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CHEMSTAR-ZINC04503127

 MMsINC code: MMs01112804
Type: Neutral
Formula: C19H17BrN2OS
SMILES:   Brc1cc(ccc1OCC=C)\C=N\c1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C19H17BrN2OS/c1-2-9-23-17-8-7-13(10-16(17)20)12-22-19-15(11-21)14-5-3-4-6-18(14)24-19/h2,7-8,10,12H,1,3-6,9H2/b22-12+

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Potential Energy
Epot(MMFF94)=72.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.328 g/mol  logS: -6.35137  SlogP: 5.57642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103624  Sterimol/B1: 2.42423  Sterimol/B2: 3.44928  Sterimol/B3: 3.78212
  Sterimol/B4: 5.82906  Sterimol/L: 20.5893 
 
 Surface and Volume Properties
  Accessible surface: 641.888  Positive charged surface: 347.123  Negative charged surface: 294.765  Volume: 346.625
  Hydrophobic surface: 497.159  Hydrophilic surface: 144.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.