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PUBCHEM-ZINC03110905

 MMsINC code: MMs02995451
Type: Neutral
Formula: C17H19NO3S
SMILES:   S(=O)(=O)(\N=C(/OCCCC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19NO3S/c1-2-3-14-21-17(15-10-6-4-7-11-15)18-22(19,20)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=62.2873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.95253  SlogP: 3.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126997  Sterimol/B1: 3.46513  Sterimol/B2: 3.86022  Sterimol/B3: 5.12961
  Sterimol/B4: 8.83526  Sterimol/L: 13.6151 
 
 Surface and Volume Properties
  Accessible surface: 593.658  Positive charged surface: 357.117  Negative charged surface: 236.541  Volume: 303.375
  Hydrophobic surface: 525.374  Hydrophilic surface: 68.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.