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IFLAB-ZINC05154875

 MMsINC code: MMs02076633
Type: Neutral
Formula: C18H16N2OS
SMILES:   S(CCc1ccccc1)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C18H16N2OS/c21-17-13-16(15-9-5-2-6-10-15)19-18(20-17)22-12-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=32.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.61051  SlogP: 3.48917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576782  Sterimol/B1: 3.61749  Sterimol/B2: 3.61767  Sterimol/B3: 4.3683
  Sterimol/B4: 7.36858  Sterimol/L: 13.9118 
 
 Surface and Volume Properties
  Accessible surface: 566.646  Positive charged surface: 293.921  Negative charged surface: 272.725  Volume: 301.375
  Hydrophobic surface: 440.402  Hydrophilic surface: 126.244
 
 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.