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PUBCHEM-ZINC06201073

 MMsINC code: MMs03608579
Type: Neutral
Formula: C22H19NO2S
SMILES:   S(=O)(=O)(NC(C)c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H19NO2S/c1-16(19-11-10-17-6-2-4-8-20(17)14-19)23-26(24,25)22-13-12-18-7-3-5-9-21(18)15-22/h2-16,23H,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=56.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.465 g/mol  logS: -7.07373  SlogP: 5.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181726  Sterimol/B1: 2.33599  Sterimol/B2: 2.67351  Sterimol/B3: 6.40002
  Sterimol/B4: 8.56763  Sterimol/L: 14.1744 
 
 Surface and Volume Properties
  Accessible surface: 603.821  Positive charged surface: 294.105  Negative charged surface: 291.607  Volume: 343.625
  Hydrophobic surface: 515.257  Hydrophilic surface: 88.564
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.