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PUBCHEM-ZINC05050981

 MMsINC code: MMs03194048
Type: Neutral
Formula: C16H21NO3S
SMILES:   S(=O)(=O)(NCCCOC(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H21NO3S/c1-13(2)20-11-5-10-17-21(18,19)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12-13,17H,5,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=25.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -4.09957  SlogP: 2.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718276  Sterimol/B1: 3.70753  Sterimol/B2: 3.95201  Sterimol/B3: 4.60073
  Sterimol/B4: 6.34287  Sterimol/L: 16.2191 
 
 Surface and Volume Properties
  Accessible surface: 575.495  Positive charged surface: 343.928  Negative charged surface: 221.754  Volume: 299.375
  Hydrophobic surface: 446.002  Hydrophilic surface: 129.493
 
 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.