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ENAMINE-ZINC03322088

 MMsINC code: MMs01370749
Type: Neutral
Formula: C23H19N3OS
SMILES:   S(CC(=O)NC(c1ccccc1)c1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C23H19N3OS/c27-21(15-28-23-19-13-7-8-14-20(19)24-16-25-23)26-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,22H,15H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=82.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -7.17545  SlogP: 4.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082034  Sterimol/B1: 2.23037  Sterimol/B2: 3.62146  Sterimol/B3: 5.06307
  Sterimol/B4: 8.8337  Sterimol/L: 18.2965 
 
 Surface and Volume Properties
  Accessible surface: 671.126  Positive charged surface: 375.257  Negative charged surface: 290.736  Volume: 372.25
  Hydrophobic surface: 544.933  Hydrophilic surface: 126.193
 
 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.