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PUBCHEM-ZINC05885419

 MMsINC code: MMs03428674
Type: Neutral
Formula: C18H24N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C(C)C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C18H24N2OS/c1-5-13(4)22-18-19-15(11-14-9-7-6-8-10-14)16(12(2)3)17(21)20-18/h6-10,12-13H,5,11H2,1-4H3,(H,19,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -5.74619  SlogP: 4.15667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101267  Sterimol/B1: 3.24702  Sterimol/B2: 3.73618  Sterimol/B3: 3.96824
  Sterimol/B4: 7.58927  Sterimol/L: 14.4804 
 
 Surface and Volume Properties
  Accessible surface: 550.71  Positive charged surface: 354.954  Negative charged surface: 195.755  Volume: 318.875
  Hydrophobic surface: 394.987  Hydrophilic surface: 155.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.