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ENAMINE-ZINC01094784

 MMsINC code: MMs01238053
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O2S/c24-26(25,21-11-10-19-8-4-5-9-20(19)16-21)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2

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Potential Energy
Epot(MMFF94)=86.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -4.99095  SlogP: 3.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140313  Sterimol/B1: 3.02223  Sterimol/B2: 4.44621  Sterimol/B3: 4.44691
  Sterimol/B4: 6.83978  Sterimol/L: 16.6031 
 
 Surface and Volume Properties
  Accessible surface: 606.833  Positive charged surface: 356.45  Negative charged surface: 241.892  Volume: 350.875
  Hydrophobic surface: 543.022  Hydrophilic surface: 63.811
 
 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


MMs01238054
ENAMINE-ZINC01094784