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PUBCHEM-ZINC00203124

 MMsINC code: MMs02639038
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C
InChI:   InChI=1/C19H15N3OS/c1-13-5-2-9-18-21-16(12-22(13)18)14-6-3-7-15(11-14)20-19(23)17-8-4-10-24-17/h2-12H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=73.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -5.09372  SlogP: 4.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114253  Sterimol/B1: 2.43935  Sterimol/B2: 3.25043  Sterimol/B3: 5.52129
  Sterimol/B4: 5.97611  Sterimol/L: 18.1487 
 
 Surface and Volume Properties
  Accessible surface: 584.707  Positive charged surface: 289.999  Negative charged surface: 294.708  Volume: 313.25
  Hydrophobic surface: 520.308  Hydrophilic surface: 64.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.