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PUBCHEM-ZINC05928446

 MMsINC code: MMs03447944
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1cccc1C(n1ncnc1)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H15N3OS/c1-12-4-6-13(7-5-12)15(20)9-14(16-3-2-8-21-16)19-11-17-10-18-19/h2-8,10-11,14H,9H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.90705  SlogP: 3.60592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742293  Sterimol/B1: 3.16386  Sterimol/B2: 3.47599  Sterimol/B3: 4.05337
  Sterimol/B4: 7.08895  Sterimol/L: 15.1548 
 
 Surface and Volume Properties
  Accessible surface: 529.625  Positive charged surface: 303.089  Negative charged surface: 226.535  Volume: 283
  Hydrophobic surface: 442.74  Hydrophilic surface: 86.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.