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PUBCHEM-ZINC05885027

 MMsINC code: MMs03428436
Type: Neutral
Formula: C16H20N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1cc(ccc1)C
InChI:   InChI=1/C16H20N2OS/c1-4-12(3)20-16-17-14(10-15(19)18-16)9-13-7-5-6-11(2)8-13/h5-8,10,12H,4,9H2,1-3H3,(H,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -5.17272  SlogP: 3.43889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134699  Sterimol/B1: 2.21054  Sterimol/B2: 3.2086  Sterimol/B3: 5.32953
  Sterimol/B4: 7.90691  Sterimol/L: 14.383 
 
 Surface and Volume Properties
  Accessible surface: 541.152  Positive charged surface: 334.693  Negative charged surface: 206.46  Volume: 289.125
  Hydrophobic surface: 390.845  Hydrophilic surface: 150.307
 
 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.