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NCID-ZINC01658110

 MMsINC code: MMs02296110
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1c(C(=O)c2c3c([nH]c2)cccc3)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C18H14N4OS/c19-17-16(24-18(22-17)21-11-6-2-1-3-7-11)15(23)13-10-20-14-9-5-4-8-12(13)14/h1-10,20H,19H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=81.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.02434  SlogP: 4.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00869713  Sterimol/B1: 2.5876  Sterimol/B2: 2.80376  Sterimol/B3: 4.30271
  Sterimol/B4: 4.70615  Sterimol/L: 18.7476 
 
 Surface and Volume Properties
  Accessible surface: 563.732  Positive charged surface: 304.429  Negative charged surface: 253.82  Volume: 304.625
  Hydrophobic surface: 394.897  Hydrophilic surface: 168.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.