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ENAMINE-ZINC05034650

 MMsINC code: MMs01577936
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2c(nc1SCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C19H19N3O2S2/c1-13-7-9-14(10-8-13)20-17(23)11-22(2)18(24)12-25-19-21-15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=90.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.23006  SlogP: 3.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351761  Sterimol/B1: 2.32338  Sterimol/B2: 3.35008  Sterimol/B3: 4.46443
  Sterimol/B4: 7.80204  Sterimol/L: 20.7761 
 
 Surface and Volume Properties
  Accessible surface: 665.689  Positive charged surface: 385.72  Negative charged surface: 279.969  Volume: 356.125
  Hydrophobic surface: 523.345  Hydrophilic surface: 142.344
 
 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.