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ENAMINE-ZINC00947918

 MMsINC code: MMs01236457
Type: Neutral
Formula: C22H19ClO4S
SMILES:   Clc1ccc(cc1)C(=O)CC(S(=O)(=O)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H19ClO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=139.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.909 g/mol  logS: -6.05931  SlogP: 5.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177779  Sterimol/B1: 2.92383  Sterimol/B2: 4.3966  Sterimol/B3: 6.7125
  Sterimol/B4: 6.96984  Sterimol/L: 17.3206 
 
 Surface and Volume Properties
  Accessible surface: 620.661  Positive charged surface: 317.766  Negative charged surface: 302.895  Volume: 367.5
  Hydrophobic surface: 543.331  Hydrophilic surface: 77.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.