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PUBCHEM-ZINC01997661

 MMsINC code: MMs02840224
Type: Neutral
Formula: C16H25NO2S
SMILES:   S(CC)c1ccc(cc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C16H25NO2S/c1-4-17(5-2)12-7-13-19-16(18)14-8-10-15(11-9-14)20-6-3/h8-11H,4-7,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=47.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.447 g/mol  logS: -3.8693  SlogP: 3.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313536  Sterimol/B1: 2.26904  Sterimol/B2: 4.2867  Sterimol/B3: 5.06413
  Sterimol/B4: 5.66342  Sterimol/L: 18.6882 
 
 Surface and Volume Properties
  Accessible surface: 611.611  Positive charged surface: 417.829  Negative charged surface: 193.782  Volume: 310.5
  Hydrophobic surface: 471.444  Hydrophilic surface: 140.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02840225
PUBCHEM-ZINC01997661