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PUBCHEM-ZINC02875821

 MMsINC code: MMs02950438
Type: Neutral
Formula: C17H21NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)Nc2ccc(cc2)CCCC)cc1
InChI:   InChI=1/C17H21NO2S2/c1-3-4-5-14-6-8-15(9-7-14)18-22(19,20)17-12-10-16(21-2)11-13-17/h6-13,18H,3-5H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -6.0877  SlogP: 4.55187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733497  Sterimol/B1: 3.79003  Sterimol/B2: 4.10801  Sterimol/B3: 4.43614
  Sterimol/B4: 6.22056  Sterimol/L: 17.7859 
 
 Surface and Volume Properties
  Accessible surface: 594.736  Positive charged surface: 340.457  Negative charged surface: 254.279  Volume: 321
  Hydrophobic surface: 448.972  Hydrophilic surface: 145.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.