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ENAMINE-ZINC02656428

 MMsINC code: MMs01279251
Type: Neutral
Formula: C16H17NO3S
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(cc1)CC)=O
InChI:   InChI=1/C16H17NO3S/c1-2-12-3-5-14(6-4-12)17-15(18)10-20-16(19)9-13-7-8-21-11-13/h3-8,11H,2,9-10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=68.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -4.4674  SlogP: 3.03484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281121  Sterimol/B1: 2.59673  Sterimol/B2: 2.78728  Sterimol/B3: 4.08364
  Sterimol/B4: 4.97043  Sterimol/L: 20.1013 
 
 Surface and Volume Properties
  Accessible surface: 578.711  Positive charged surface: 334.523  Negative charged surface: 244.188  Volume: 287.875
  Hydrophobic surface: 470.259  Hydrophilic surface: 108.452
 
 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.