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NCID-ZINC01680475

 MMsINC code: MMs02314700
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(cc(C(OC)=O)c1C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-11-5-7-14(8-6-11)23(20,21)18-16-10-12(2)9-15(13(16)3)17(19)22-4/h5-10,18H,1-4H3

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Potential Energy
Epot(MMFF94)=72.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.53676  SlogP: 3.19926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308577  Sterimol/B1: 2.41153  Sterimol/B2: 2.49348  Sterimol/B3: 6.99779
  Sterimol/B4: 7.48838  Sterimol/L: 14.4265 
 
 Surface and Volume Properties
  Accessible surface: 565.771  Positive charged surface: 346.151  Negative charged surface: 219.62  Volume: 306.5
  Hydrophobic surface: 463.015  Hydrophilic surface: 102.756
 
 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.