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ENAMINE-ZINC05017770

 MMsINC code: MMs01575341
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2c(cccc2C)C)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-10-5-3-6-11(2)14(10)17-13(21)9-23-16-18-15(19-20-16)12-7-4-8-22-12/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=87.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.2321  SlogP: 3.88084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406638  Sterimol/B1: 2.3188  Sterimol/B2: 2.77239  Sterimol/B3: 4.61681
  Sterimol/B4: 6.68085  Sterimol/L: 18.7532 
 
 Surface and Volume Properties
  Accessible surface: 591.338  Positive charged surface: 320.439  Negative charged surface: 270.899  Volume: 310.75
  Hydrophobic surface: 446.868  Hydrophilic surface: 144.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.