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MDPI-ZINC03849559

 MMsINC code: MMs02182490
Type: Neutral
Formula: C21H15NS
SMILES:   s1c2c(nc1/C(=C/c1ccccc1)/c1ccccc1)cccc2
InChI:   InChI=1/C21H15NS/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)21-22-19-13-7-8-14-20(19)23-21/h1-15H/b18-15+

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Potential Energy
Epot(MMFF94)=100.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -5.92658  SlogP: 5.70249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538777  Sterimol/B1: 2.74674  Sterimol/B2: 3.30807  Sterimol/B3: 4.20742
  Sterimol/B4: 7.40897  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 552.497  Positive charged surface: 302.106  Negative charged surface: 250.391  Volume: 310.5
  Hydrophobic surface: 528.848  Hydrophilic surface: 23.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.