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NCID-ZINC01655103

 MMsINC code: MMs02293726
Type: Neutral
Formula: C16H16N2OS
SMILES:   S(CC=C)C1=N\C(=C\c2ccccc2)\C(=O)N1CC=C
InChI:   InChI=1/C16H16N2OS/c1-3-10-18-15(19)14(17-16(18)20-11-4-2)12-13-8-6-5-7-9-13/h3-9,12H,1-2,10-11H2/b14-12-

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Potential Energy
Epot(MMFF94)=48.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -4.66761  SlogP: 3.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04842  Sterimol/B1: 2.43967  Sterimol/B2: 3.79381  Sterimol/B3: 4.20067
  Sterimol/B4: 8.30242  Sterimol/L: 14.7541 
 
 Surface and Volume Properties
  Accessible surface: 531.743  Positive charged surface: 290.169  Negative charged surface: 241.574  Volume: 285
  Hydrophobic surface: 354.153  Hydrophilic surface: 177.59
 
 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.