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MAYBRIDGE-ZINC01026521

 MMsINC code: MMs02148536
Type: Neutral
Formula: C19H17BrN2OS
SMILES:   Brc1ccc(SC(=O)c2cnn(c2CCC)-c2ccccc2)cc1
InChI:   InChI=1/C19H17BrN2OS/c1-2-6-18-17(13-21-22(18)15-7-4-3-5-8-15)19(23)24-16-11-9-14(20)10-12-16/h3-5,7-13H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=84.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.328 g/mol  logS: -6.83617  SlogP: 5.51977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732468  Sterimol/B1: 2.05998  Sterimol/B2: 3.14907  Sterimol/B3: 4.08397
  Sterimol/B4: 8.23738  Sterimol/L: 18.6547 
 
 Surface and Volume Properties
  Accessible surface: 619.491  Positive charged surface: 304.791  Negative charged surface: 314.699  Volume: 345.625
  Hydrophobic surface: 534.265  Hydrophilic surface: 85.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.