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ENAMINE-ZINC02621458

 MMsINC code: MMs01255646
Type: Neutral
Formula: C22H25NO3S2
SMILES:   s1cccc1S(=O)(=O)N(Cc1ccc(cc1)C(C)(C)C)c1ccccc1OC
InChI:   InChI=1/C22H25NO3S2/c1-22(2,3)18-13-11-17(12-14-18)16-23(19-8-5-6-9-20(19)26-4)28(24,25)21-10-7-15-27-21/h5-15H,16H2,1-4H3

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Potential Energy
Epot(MMFF94)=114.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -6.92517  SlogP: 5.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283591  Sterimol/B1: 3.7288  Sterimol/B2: 3.91217  Sterimol/B3: 5.49382
  Sterimol/B4: 6.45156  Sterimol/L: 14.5007 
 
 Surface and Volume Properties
  Accessible surface: 582.732  Positive charged surface: 342.346  Negative charged surface: 240.387  Volume: 393.375
  Hydrophobic surface: 470.793  Hydrophilic surface: 111.939
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.