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IBS-ZINC02194049

 MMsINC code: MMs01798241
Type: Neutral
Formula: C16H21NO3S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CCCC
InChI:   InChI=1/C16H21NO3S2/c1-3-4-11-17(13-15-6-5-12-21-15)22(18,19)16-9-7-14(20-2)8-10-16/h5-10,12H,3-4,11,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=37.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -3.96759  SlogP: 4.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077247  Sterimol/B1: 2.54475  Sterimol/B2: 2.62851  Sterimol/B3: 4.90677
  Sterimol/B4: 8.89577  Sterimol/L: 16.8587 
 
 Surface and Volume Properties
  Accessible surface: 572.487  Positive charged surface: 341.94  Negative charged surface: 230.546  Volume: 318.25
  Hydrophobic surface: 487.684  Hydrophilic surface: 84.803
 
 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.