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IFLAB-ZINC04359826

 MMsINC code: MMs02047612
Type: Neutral
Formula: C14H13N3OS3
SMILES:   s1c(C(=O)C)c(nc1Nc1sc2c(n1)c(SC)ccc2)C
InChI:   InChI=1/C14H13N3OS3/c1-7-12(8(2)18)21-13(15-7)17-14-16-11-9(19-3)5-4-6-10(11)20-14/h4-6H,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=55.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.476 g/mol  logS: -5.5634  SlogP: 4.72932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653695  Sterimol/B1: 2.37574  Sterimol/B2: 2.51217  Sterimol/B3: 2.54705
  Sterimol/B4: 6.36112  Sterimol/L: 17.1827 
 
 Surface and Volume Properties
  Accessible surface: 546.476  Positive charged surface: 285.858  Negative charged surface: 260.618  Volume: 290.125
  Hydrophobic surface: 408.824  Hydrophilic surface: 137.652
 
 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.