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ENAMINE-ZINC05937677

 MMsINC code: MMs01646679
Type: Neutral
Formula: C19H15N3OS3
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)Nc1cc2sc(SC)nc2cc1
InChI:   InChI=1/C19H15N3OS3/c1-24-19-22-15-8-7-13(9-16(15)26-19)20-17(23)10-14-11-25-18(21-14)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=82.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -7.4328  SlogP: 5.32287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526532  Sterimol/B1: 3.28951  Sterimol/B2: 3.87413  Sterimol/B3: 3.91529
  Sterimol/B4: 7.91596  Sterimol/L: 18.6114 
 
 Surface and Volume Properties
  Accessible surface: 659.918  Positive charged surface: 330.566  Negative charged surface: 329.352  Volume: 354.375
  Hydrophobic surface: 545.026  Hydrophilic surface: 114.892
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.