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PUBCHEM-ZINC05885587

 MMsINC code: MMs03428778
Type: Neutral
Formula: C16H20N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C16H20N2OS/c1-4-11(2)20-16-17-12(3)14(15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.71575  SlogP: 3.52057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138854  Sterimol/B1: 2.27168  Sterimol/B2: 3.24687  Sterimol/B3: 5.6289
  Sterimol/B4: 6.21872  Sterimol/L: 14.7802 
 
 Surface and Volume Properties
  Accessible surface: 524.365  Positive charged surface: 324.815  Negative charged surface: 199.549  Volume: 289.125
  Hydrophobic surface: 391.718  Hydrophilic surface: 132.647
 
 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.