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CHEMBLOCK-ZINC00553847

 MMsINC code: MMs00505442
Type: Neutral
Formula: C17H14N2O2S2
SMILES:   s1c2c(nc1SCC(=O)Nc1cc(ccc1)C(=O)C)cccc2
InChI:   InChI=1/C17H14N2O2S2/c1-11(20)12-5-4-6-13(9-12)18-16(21)10-22-17-19-14-7-2-3-8-15(14)23-17/h2-9H,10H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=76.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -6.00183  SlogP: 4.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101942  Sterimol/B1: 2.40638  Sterimol/B2: 2.52527  Sterimol/B3: 3.20564
  Sterimol/B4: 6.4785  Sterimol/L: 19.2922 
 
 Surface and Volume Properties
  Accessible surface: 590.819  Positive charged surface: 301.642  Negative charged surface: 289.177  Volume: 307.875
  Hydrophobic surface: 433.76  Hydrophilic surface: 157.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.