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IFLAB-ZINC05154885

 MMsINC code: MMs02076641
Type: Neutral
Formula: C17H13FN2OS
SMILES:   S(Cc1cc(F)ccc1)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C17H13FN2OS/c18-14-8-4-5-12(9-14)11-22-17-19-15(10-16(21)20-17)13-6-2-1-3-7-13/h1-10H,11H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=27.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -5.84402  SlogP: 3.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520142  Sterimol/B1: 2.45758  Sterimol/B2: 3.64712  Sterimol/B3: 3.83412
  Sterimol/B4: 8.87638  Sterimol/L: 16.1711 
 
 Surface and Volume Properties
  Accessible surface: 538.395  Positive charged surface: 258.273  Negative charged surface: 280.122  Volume: 283.625
  Hydrophobic surface: 419.844  Hydrophilic surface: 118.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.