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MAYBRIDGE-ZINC00083578

 MMsINC code: MMs02129290
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C17H16N2O3S/c1-22-17(21)14(19-16(20)15-7-4-8-23-15)9-11-10-18-13-6-3-2-5-12(11)13/h2-8,10,14,18H,9H2,1H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -3.86512  SlogP: 2.74347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157596  Sterimol/B1: 2.25659  Sterimol/B2: 3.84926  Sterimol/B3: 4.08674
  Sterimol/B4: 10.068  Sterimol/L: 14.0191 
 
 Surface and Volume Properties
  Accessible surface: 569.545  Positive charged surface: 321.211  Negative charged surface: 244.367  Volume: 303.625
  Hydrophobic surface: 468.127  Hydrophilic surface: 101.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.