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PUBCHEM-ZINC05729265

 MMsINC code: MMs03361598
Type: Neutral
Formula: C16H18ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C16H18ClNO3S/c1-2-3-12-21-15-8-6-14(7-9-15)18-22(19,20)16-10-4-13(17)5-11-16/h4-11,18H,2-3,12H2,1H3

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Potential Energy
Epot(MMFF94)=43.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -4.87559  SlogP: 4.3197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812629  Sterimol/B1: 4.16057  Sterimol/B2: 4.38963  Sterimol/B3: 5.30652
  Sterimol/B4: 5.45773  Sterimol/L: 16.3744 
 
 Surface and Volume Properties
  Accessible surface: 589.087  Positive charged surface: 320.483  Negative charged surface: 268.604  Volume: 306.5
  Hydrophobic surface: 479.233  Hydrophilic surface: 109.854
 
 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.