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ENAMINE-ZINC04838228

 MMsINC code: MMs01556442
Type: Neutral
Formula: C16H16N4OS3
SMILES:   s1c(nnc1SCC(=O)NCc1sccc1)Nc1cc(ccc1)C
InChI:   InChI=1/C16H16N4OS3/c1-11-4-2-5-12(8-11)18-15-19-20-16(24-15)23-10-14(21)17-9-13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19)

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Potential Energy
Epot(MMFF94)=52.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.529 g/mol  logS: -6.78761  SlogP: 4.32652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023144  Sterimol/B1: 2.14689  Sterimol/B2: 2.8072  Sterimol/B3: 4.22583
  Sterimol/B4: 8.40188  Sterimol/L: 19.5554 
 
 Surface and Volume Properties
  Accessible surface: 658.309  Positive charged surface: 329.335  Negative charged surface: 328.974  Volume: 333.25
  Hydrophobic surface: 502.344  Hydrophilic surface: 155.965
 
 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.