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PUBCHEM-ZINC01997663

 MMsINC code: MMs02840228
Type: Neutral
Formula: C16H25NO2S
SMILES:   S(CC)c1cc(ccc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C16H25NO2S/c1-4-17(5-2)11-8-12-19-16(18)14-9-7-10-15(13-14)20-6-3/h7,9-10,13H,4-6,8,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=45.3147 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: 0.0236186  Sterimol/B1: 2.13229  Sterimol/B2: 2.41547  Sterimol/B3: 4.54416
  Sterimol/B4: 6.2638  Sterimol/L: 19.7753 
 
 Surface and Volume Properties
  Accessible surface: 611.189  Positive charged surface: 415.248  Negative charged surface: 195.941  Volume: 309.75
  Hydrophobic surface: 468.946  Hydrophilic surface: 142.243
 
 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


MMs02840229
PUBCHEM-ZINC01997663