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PUBCHEM-ZINC00571576

 MMsINC code: MMs02706923
Type: Neutral
Formula: C15H19NO2S
SMILES:   S(=O)(=O)(NC(CCC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H19NO2S/c1-3-6-12(2)16-19(17,18)15-10-9-13-7-4-5-8-14(13)11-15/h4-5,7-12,16H,3,6H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -4.47215  SlogP: 3.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245484  Sterimol/B1: 2.17278  Sterimol/B2: 3.90166  Sterimol/B3: 4.97402
  Sterimol/B4: 8.10423  Sterimol/L: 12.9858 
 
 Surface and Volume Properties
  Accessible surface: 496.832  Positive charged surface: 286.892  Negative charged surface: 203.222  Volume: 271.25
  Hydrophobic surface: 378.466  Hydrophilic surface: 118.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.