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ASINEX-ZINC00234240

 MMsINC code: MMs00095410
Type: Neutral
Formula: C16H20N2OS
SMILES:   S(CC(C)C)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C16H20N2OS/c1-11(2)10-20-16-17-12(3)14(15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=21.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.59031  SlogP: 3.37807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856042  Sterimol/B1: 2.33086  Sterimol/B2: 2.588  Sterimol/B3: 5.49915
  Sterimol/B4: 6.25607  Sterimol/L: 15.7112 
 
 Surface and Volume Properties
  Accessible surface: 536.789  Positive charged surface: 339.645  Negative charged surface: 197.144  Volume: 288.75
  Hydrophobic surface: 397.444  Hydrophilic surface: 139.345
 
 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.