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IFLAB-ZINC05299415

 MMsINC code: MMs02089783
Type: Neutral
Formula: C14H8N4OS2
SMILES:   s1c2c(nc1C(=O)Nc1ncnc3sccc13)cccc2
InChI:   InChI=1/C14H8N4OS2/c19-12(14-17-9-3-1-2-4-10(9)21-14)18-11-8-5-6-20-13(8)16-7-15-11/h1-7H,(H,15,16,18,19)

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Potential Energy
Epot(MMFF94)=62.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.377 g/mol  logS: -5.35085  SlogP: 3.5533  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31996e-07  Sterimol/B1: 2.18356  Sterimol/B2: 2.18648  Sterimol/B3: 4.49121
  Sterimol/B4: 5.26093  Sterimol/L: 16.5906 
 
 Surface and Volume Properties
  Accessible surface: 512.042  Positive charged surface: 241.186  Negative charged surface: 265.296  Volume: 261.625
  Hydrophobic surface: 363.022  Hydrophilic surface: 149.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.