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ASINEX-ZINC02081218

 MMsINC code: MMs00263537
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCCC)=O)Cc1ccccc1
InChI:   InChI=1/C17H19NO4S/c1-2-12-22-17(19)15-8-10-16(11-9-15)18-23(20,21)13-14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=56.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.90147  SlogP: 3.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515334  Sterimol/B1: 3.76714  Sterimol/B2: 3.78649  Sterimol/B3: 3.88788
  Sterimol/B4: 6.20238  Sterimol/L: 18.7709 
 
 Surface and Volume Properties
  Accessible surface: 596.528  Positive charged surface: 359.058  Negative charged surface: 237.47  Volume: 309.25
  Hydrophobic surface: 458.471  Hydrophilic surface: 138.057
 
 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.