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IBS-ZINC06661922

 MMsINC code: MMs01962304
Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O3S/c22-18(20-10-13-6-7-16-17(8-13)24-12-23-16)9-15-11-25-19(21-15)14-4-2-1-3-5-14/h1-8,11H,9-10,12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=75.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.02369  SlogP: 3.66407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028561  Sterimol/B1: 2.80049  Sterimol/B2: 3.18591  Sterimol/B3: 3.72943
  Sterimol/B4: 7.73976  Sterimol/L: 19.5195 
 
 Surface and Volume Properties
  Accessible surface: 624.822  Positive charged surface: 368.888  Negative charged surface: 255.934  Volume: 324.875
  Hydrophobic surface: 511.354  Hydrophilic surface: 113.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.