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PUBCHEM-ZINC01968034

 MMsINC code: MMs02835460
Type: Neutral
Formula: C20H20ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OCCCCC)ccc2)\C#N)cc1
InChI:   InChI=1/C20H20ClNO3S/c1-2-3-4-12-25-18-7-5-6-16(13-18)14-20(15-22)26(23,24)19-10-8-17(21)9-11-19/h5-11,13-14H,2-4,12H2,1H3/b20-14+

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Potential Energy
Epot(MMFF94)=75.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.903 g/mol  logS: -6.5863  SlogP: 5.24738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490967  Sterimol/B1: 4.16391  Sterimol/B2: 4.31919  Sterimol/B3: 5.15244
  Sterimol/B4: 7.88527  Sterimol/L: 17.5902 
 
 Surface and Volume Properties
  Accessible surface: 679.629  Positive charged surface: 348.68  Negative charged surface: 330.949  Volume: 358.25
  Hydrophobic surface: 544.317  Hydrophilic surface: 135.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.