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IFLAB-ZINC04275717

 MMsINC code: MMs02034388
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C15H15NO3S/c1-2-19-15(18)12-8-9-20-14(12)16-13(17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.09029  SlogP: 3.10597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435685  Sterimol/B1: 2.42797  Sterimol/B2: 3.61356  Sterimol/B3: 3.62158
  Sterimol/B4: 6.9545  Sterimol/L: 17.4301 
 
 Surface and Volume Properties
  Accessible surface: 537.019  Positive charged surface: 315.75  Negative charged surface: 221.27  Volume: 270.375
  Hydrophobic surface: 454.913  Hydrophilic surface: 82.106
 
 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.