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PUBCHEM-ZINC05615098

 MMsINC code: MMs03325216
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1cccc1C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C14H11N3OS/c18-14(12-7-4-8-19-12)15-13-9-11(16-17-13)10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=63.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.30402  SlogP: 3.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0179e-07  Sterimol/B1: 2.1794  Sterimol/B2: 2.1906  Sterimol/B3: 3.26276
  Sterimol/B4: 5.91691  Sterimol/L: 16.6958 
 
 Surface and Volume Properties
  Accessible surface: 490.973  Positive charged surface: 229.997  Negative charged surface: 260.976  Volume: 246
  Hydrophobic surface: 386.604  Hydrophilic surface: 104.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.