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ENAMINE-ZINC05017973

 MMsINC code: MMs01575393
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2C)C)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-10-5-6-11(2)12(8-10)17-14(21)9-23-16-18-15(19-20-16)13-4-3-7-22-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=76.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.54555  SlogP: 3.88084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154112  Sterimol/B1: 2.13398  Sterimol/B2: 3.06897  Sterimol/B3: 3.52218
  Sterimol/B4: 7.04181  Sterimol/L: 18.7757 
 
 Surface and Volume Properties
  Accessible surface: 608.76  Positive charged surface: 332.24  Negative charged surface: 276.52  Volume: 311.75
  Hydrophobic surface: 459.159  Hydrophilic surface: 149.601
 
 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.