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PUBCHEM-ZINC01106208

 MMsINC code: MMs02771340
Type: Neutral
Formula: C14H7N5OS
SMILES:   S1C=2N(C(=O)C(C#N)=C(N=2)c2ccccc2)C(N)=C1C#N
InChI:   InChI=1/C14H7N5OS/c15-6-9-11(8-4-2-1-3-5-8)18-14-19(13(9)20)12(17)10(7-16)21-14/h1-5H,17H2

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Potential Energy
Epot(MMFF94)=54.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.31 g/mol  logS: -4.37685  SlogP: 1.51767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292576  Sterimol/B1: 2.7592  Sterimol/B2: 2.83202  Sterimol/B3: 4.00491
  Sterimol/B4: 5.6115  Sterimol/L: 15.8987 
 
 Surface and Volume Properties
  Accessible surface: 482.883  Positive charged surface: 226.956  Negative charged surface: 255.927  Volume: 249.75
  Hydrophobic surface: 191.071  Hydrophilic surface: 291.812
 
 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.