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PUBCHEM-ZINC06202616

 MMsINC code: MMs03610201
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S\1\C(=C\c2cc(C)c(O)c(c2)C)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C14H16N2O2S/c1-8-5-10(6-9(2)12(8)17)7-11-13(18)16(4)14(15-3)19-11/h5-7,17H,1-4H3/b11-7+,15-14-

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Potential Energy
Epot(MMFF94)=51.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.03843  SlogP: 2.54094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058067  Sterimol/B1: 2.43914  Sterimol/B2: 2.79038  Sterimol/B3: 3.97705
  Sterimol/B4: 6.34491  Sterimol/L: 15.2026 
 
 Surface and Volume Properties
  Accessible surface: 507.473  Positive charged surface: 360.338  Negative charged surface: 147.135  Volume: 261
  Hydrophobic surface: 402.928  Hydrophilic surface: 104.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.