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ENAMINE-ZINC04585988

 MMsINC code: MMs01549708
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1N
InChI:   InChI=1/C16H17N5OS2/c1-10-5-3-6-12(11(10)2)18-14(22)9-24-16-20-19-15(21(16)17)13-7-4-8-23-13/h3-8H,9,17H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=94.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.52548  SlogP: 3.06804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113851  Sterimol/B1: 2.59973  Sterimol/B2: 2.97364  Sterimol/B3: 3.21792
  Sterimol/B4: 5.52753  Sterimol/L: 20.8082 
 
 Surface and Volume Properties
  Accessible surface: 603.583  Positive charged surface: 323.648  Negative charged surface: 279.935  Volume: 323
  Hydrophobic surface: 444.27  Hydrophilic surface: 159.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.