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APOLLO-ZINC00165832

 MMsINC code: MMs00047911
Type: Neutral
Formula: C16H12N2O3S
SMILES:   s1cccc1C(=O)n1nc(-c2ccc(OC)cc2)c(c1)C=O
InChI:   InChI=1/C16H12N2O3S/c1-21-13-6-4-11(5-7-13)15-12(10-19)9-18(17-15)16(20)14-3-2-8-22-14/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=94.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.12848  SlogP: 3.1212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199988  Sterimol/B1: 2.54177  Sterimol/B2: 3.31893  Sterimol/B3: 4.05474
  Sterimol/B4: 7.46486  Sterimol/L: 16.419 
 
 Surface and Volume Properties
  Accessible surface: 528.457  Positive charged surface: 284.484  Negative charged surface: 243.972  Volume: 278.25
  Hydrophobic surface: 390.564  Hydrophilic surface: 137.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.