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ENAMINE-ZINC03405819

 MMsINC code: MMs01422697
Type: Neutral
Formula: C18H16ClNO4S
SMILES:   Clc1ccc(SCC(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)cc1
InChI:   InChI=1/C18H16ClNO4S/c1-12(21)13-3-2-4-15(9-13)20-17(22)10-24-18(23)11-25-16-7-5-14(19)6-8-16/h2-9H,10-11H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=88.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.848 g/mol  logS: -5.85744  SlogP: 3.8166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114998  Sterimol/B1: 2.502  Sterimol/B2: 2.51977  Sterimol/B3: 3.16563
  Sterimol/B4: 7.31825  Sterimol/L: 20.2948 
 
 Surface and Volume Properties
  Accessible surface: 653.256  Positive charged surface: 325.743  Negative charged surface: 327.513  Volume: 331.875
  Hydrophobic surface: 489.066  Hydrophilic surface: 164.19
 
 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.