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CHEMBRIDGE-ZINC00175950

 MMsINC code: MMs00593095
Type: Neutral
Formula: C20H14N2O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)c1ccccc1)C2=O)-c1ccccc1
InChI:   InChI=1/C20H14N2O2S/c23-17(15-9-5-2-6-10-15)11-22-13-21-19-18(20(22)24)16(12-25-19)14-7-3-1-4-8-14/h1-10,12-13H,11H2

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Potential Energy
Epot(MMFF94)=71.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -6.47238  SlogP: 4.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725511  Sterimol/B1: 2.53363  Sterimol/B2: 3.50626  Sterimol/B3: 3.96503
  Sterimol/B4: 8.81918  Sterimol/L: 15.8601 
 
 Surface and Volume Properties
  Accessible surface: 572.277  Positive charged surface: 289.462  Negative charged surface: 282.816  Volume: 320.375
  Hydrophobic surface: 493.766  Hydrophilic surface: 78.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.