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PUBCHEM-ZINC02868804

MMsINC code: MMs02947767

Type: Neutral
Formula: C17H21NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)Nc2c(cccc2C)C(C)C)cc1
InChI:   InChI=1/C17H21NO2S2/c1-12(2)16-7-5-6-13(3)17(16)18-22(19,20)15-10-8-14(21-4)9-11-15/h5-12,18H,1-4H3

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Potential Energy
Epot(MMFF94)=65.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -5.4195  SlogP: 4.64112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366235  Sterimol/B1: 2.4057  Sterimol/B2: 4.45501  Sterimol/B3: 5.22088
  Sterimol/B4: 7.57057  Sterimol/L: 13.1395 
 
 Surface and Volume Properties
  Accessible surface: 535.973  Positive charged surface: 291.406  Negative charged surface: 244.567  Volume: 317.375
  Hydrophobic surface: 401.226  Hydrophilic surface: 134.747
 
 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.