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IFLAB-ZINC05154791

 MMsINC code: MMs02076541
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(CC(=O)c1ccccc1)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C15H16N2O2S/c1-2-6-12-9-14(19)17-15(16-12)20-10-13(18)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=17.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.83684  SlogP: 2.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253773  Sterimol/B1: 2.02869  Sterimol/B2: 2.42986  Sterimol/B3: 3.13896
  Sterimol/B4: 8.63417  Sterimol/L: 14.8924 
 
 Surface and Volume Properties
  Accessible surface: 535.982  Positive charged surface: 303.611  Negative charged surface: 232.371  Volume: 273.75
  Hydrophobic surface: 354.639  Hydrophilic surface: 181.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.