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ASINEX-ZINC00105307

 MMsINC code: MMs00075800
Type: Neutral
Formula: C15H16N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C(CC=C)=C(N=1)C
InChI:   InChI=1/C15H16N2OS/c1-3-7-13-11(2)16-15(17-14(13)18)19-10-12-8-5-4-6-9-12/h3-6,8-9H,1,7,10H2,2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=16.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -4.80314  SlogP: 3.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650528  Sterimol/B1: 1.96952  Sterimol/B2: 3.38195  Sterimol/B3: 3.96621
  Sterimol/B4: 6.32708  Sterimol/L: 17.1025 
 
 Surface and Volume Properties
  Accessible surface: 520.532  Positive charged surface: 303.977  Negative charged surface: 216.554  Volume: 268.75
  Hydrophobic surface: 363.536  Hydrophilic surface: 156.996
 
 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.