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PUBCHEM-ZINC02872548

 MMsINC code: MMs02949373
Type: Neutral
Formula: C16H18N2O3S2
SMILES:   s1cccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChI:   InChI=1/C16H18N2O3S2/c19-16(13-14-5-4-12-22-14)17-8-10-18(11-9-17)23(20,21)15-6-2-1-3-7-15/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=65.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -3.1499  SlogP: 1.82367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914946  Sterimol/B1: 2.689  Sterimol/B2: 3.27557  Sterimol/B3: 4.71038
  Sterimol/B4: 6.01398  Sterimol/L: 17.4614 
 
 Surface and Volume Properties
  Accessible surface: 572.06  Positive charged surface: 314.834  Negative charged surface: 257.226  Volume: 311.375
  Hydrophobic surface: 493.435  Hydrophilic surface: 78.625
 
 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.