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CHEMBLOCK-ZINC00632609

 MMsINC code: MMs00505888
Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1cccc1C1C(C(OCC)=O)=C(OC(N)=C1C#N)c1ccccc1
InChI:   InChI=1/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-25-14)13(11-20)18(21)24-17(16)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.38094  SlogP: 3.53018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264623  Sterimol/B1: 2.54685  Sterimol/B2: 3.30447  Sterimol/B3: 6.20091
  Sterimol/B4: 10.4323  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 585.823  Positive charged surface: 338.669  Negative charged surface: 247.154  Volume: 324.625
  Hydrophobic surface: 432.513  Hydrophilic surface: 153.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.