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PUBCHEM-ZINC00421081

MMsINC code: MMs02680761

Type: Neutral
Formula: C19H15N3O2S
SMILES:   S(CC(=O)Nc1cc(O)ccc1)c1nc2c(cc1C#N)cc(cc2)C
InChI:   InChI=1/C19H15N3O2S/c1-12-5-6-17-13(7-12)8-14(10-20)19(22-17)25-11-18(24)21-15-3-2-4-16(23)9-15/h2-9,23H,11H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=85.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.76541  SlogP: 3.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940687  Sterimol/B1: 2.63501  Sterimol/B2: 2.92458  Sterimol/B3: 2.94416
  Sterimol/B4: 8.47996  Sterimol/L: 19.2213 
 
 Surface and Volume Properties
  Accessible surface: 621.079  Positive charged surface: 341.272  Negative charged surface: 274.496  Volume: 322.875
  Hydrophobic surface: 410.905  Hydrophilic surface: 210.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.