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IBS-ZINC00553064

 MMsINC code: MMs01754704
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1c2c(nc1/C(=C/Nc1ccc(cc1)C(OCC)=O)/C#N)cccc2
InChI:   InChI=1/C19H15N3O2S/c1-2-24-19(23)13-7-9-15(10-8-13)21-12-14(11-20)18-22-16-5-3-4-6-17(16)25-18/h3-10,12,21H,2H2,1H3/b14-12+

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Potential Energy
Epot(MMFF94)=90.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -4.83464  SlogP: 4.44958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292806  Sterimol/B1: 2.18164  Sterimol/B2: 2.37485  Sterimol/B3: 2.37536
  Sterimol/B4: 8.86525  Sterimol/L: 19.9784 
 
 Surface and Volume Properties
  Accessible surface: 628.348  Positive charged surface: 333.733  Negative charged surface: 294.615  Volume: 327
  Hydrophobic surface: 463.189  Hydrophilic surface: 165.159
 
 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.