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PUBCHEM-ZINC00366569

 MMsINC code: MMs02664490
Type: Neutral
Formula: C16H14N2O2S
SMILES:   S1\C(=N\C(=O)c2occc2)\N(C)C(c2ccccc2)=C1C
InChI:   InChI=1/C16H14N2O2S/c1-11-14(12-7-4-3-5-8-12)18(2)16(21-11)17-15(19)13-9-6-10-20-13/h3-10H,1-2H3/b17-16-

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Potential Energy
Epot(MMFF94)=77.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -4.67182  SlogP: 3.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026403  Sterimol/B1: 2.33355  Sterimol/B2: 2.50835  Sterimol/B3: 3.38735
  Sterimol/B4: 7.0324  Sterimol/L: 17.0496 
 
 Surface and Volume Properties
  Accessible surface: 527.393  Positive charged surface: 288.417  Negative charged surface: 238.976  Volume: 280.25
  Hydrophobic surface: 439.182  Hydrophilic surface: 88.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.