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CHEMDIV-ZINC00141069

 MMsINC code: MMs00834559
Type: Neutral
Formula: C16H17NO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)CC)-c1ccccc1
InChI:   InChI=1/C16H17NO3S/c1-3-14(18)17-15-12(16(19)20-4-2)10-13(21-15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=54.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -4.86523  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141415  Sterimol/B1: 2.37566  Sterimol/B2: 2.37586  Sterimol/B3: 2.95003
  Sterimol/B4: 10.9671  Sterimol/L: 15.5153 
 
 Surface and Volume Properties
  Accessible surface: 566.912  Positive charged surface: 344.632  Negative charged surface: 222.28  Volume: 287.5
  Hydrophobic surface: 456.68  Hydrophilic surface: 110.232
 
 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.