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PUBCHEM-ZINC05882044

 MMsINC code: MMs03426887
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(CC(C)C)C=1NC(=O)C=C(N=1)Cc1ccccc1
InChI:   InChI=1/C15H18N2OS/c1-11(2)10-19-15-16-13(9-14(18)17-15)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=14.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.57336  SlogP: 2.98797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115919  Sterimol/B1: 2.80106  Sterimol/B2: 3.74089  Sterimol/B3: 4.39529
  Sterimol/B4: 7.64461  Sterimol/L: 13.5477 
 
 Surface and Volume Properties
  Accessible surface: 515.325  Positive charged surface: 316.307  Negative charged surface: 199.018  Volume: 274.125
  Hydrophobic surface: 356.646  Hydrophilic surface: 158.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.