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ASINEX-ZINC00815115

 MMsINC code: MMs00178161
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1noc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C19H15N3O2S/c1-11-5-7-12(8-6-11)16-9-15(22-24-16)18(23)21-19-14(10-20)13-3-2-4-17(13)25-19/h5-9H,2-4H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=107.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.91277  SlogP: 4.32414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00548156  Sterimol/B1: 2.62973  Sterimol/B2: 2.87996  Sterimol/B3: 3.53223
  Sterimol/B4: 6.108  Sterimol/L: 20.5402 
 
 Surface and Volume Properties
  Accessible surface: 608.804  Positive charged surface: 342.989  Negative charged surface: 265.815  Volume: 319.875
  Hydrophobic surface: 470.855  Hydrophilic surface: 137.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.