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IFLAB-ZINC04275698

 MMsINC code: MMs02034369
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C15H15NO3S/c1-3-19-15(18)12-7-8-20-14(12)16-13(17)11-6-4-5-10(2)9-11/h4-9H,3H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.50274  SlogP: 3.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788965  Sterimol/B1: 2.37709  Sterimol/B2: 2.51189  Sterimol/B3: 2.97858
  Sterimol/B4: 7.81506  Sterimol/L: 16.3992 
 
 Surface and Volume Properties
  Accessible surface: 540.69  Positive charged surface: 305.975  Negative charged surface: 234.715  Volume: 270.75
  Hydrophobic surface: 455.666  Hydrophilic surface: 85.024
 
 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.