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CHEMBRIDGE-ZINC02947605

 MMsINC code: MMs00743043
Type: Neutral
Formula: C17H15N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1[nH]nc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H15N3O2S/c1-22-14-9-7-13(8-10-14)16-18-17(20-19-16)23-11-15(21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=78.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -6.44181  SlogP: 3.4553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445185  Sterimol/B1: 2.12102  Sterimol/B2: 2.37521  Sterimol/B3: 2.37548
  Sterimol/B4: 9.36096  Sterimol/L: 16.961 
 
 Surface and Volume Properties
  Accessible surface: 585.271  Positive charged surface: 342.175  Negative charged surface: 243.095  Volume: 303.125
  Hydrophobic surface: 425.4  Hydrophilic surface: 159.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.