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PUBCHEM-ZINC06706624

 MMsINC code: MMs03843574
Type: Neutral
Formula: C15H17NS
SMILES:   s1cc(cc1)\C=N/c1ccccc1C(CC)C
InChI:   InChI=1/C15H17NS/c1-3-12(2)14-6-4-5-7-15(14)16-10-13-8-9-17-11-13/h4-12H,3H2,1-2H3/b16-10-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -4.6695  SlogP: 5.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240575  Sterimol/B1: 2.33181  Sterimol/B2: 3.37385  Sterimol/B3: 4.60535
  Sterimol/B4: 7.0583  Sterimol/L: 11.9515 
 
 Surface and Volume Properties
  Accessible surface: 457.282  Positive charged surface: 264.846  Negative charged surface: 192.437  Volume: 250.875
  Hydrophobic surface: 388.324  Hydrophilic surface: 68.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.