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ENAMINE-ZINC03293844

 MMsINC code: MMs01354797
Type: Neutral
Formula: C20H22N2OS2
SMILES:   s1c2c(nc1SCC(=O)N(Cc1ccccc1)C(C)(C)C)cccc2
InChI:   InChI=1/C20H22N2OS2/c1-20(2,3)22(13-15-9-5-4-6-10-15)18(23)14-24-19-21-16-11-7-8-12-17(16)25-19/h4-12H,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=125.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.541 g/mol  logS: -6.50924  SlogP: 5.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665664  Sterimol/B1: 2.40513  Sterimol/B2: 3.77883  Sterimol/B3: 3.9199
  Sterimol/B4: 7.99983  Sterimol/L: 17.5559 
 
 Surface and Volume Properties
  Accessible surface: 603.807  Positive charged surface: 322.129  Negative charged surface: 281.678  Volume: 354.125
  Hydrophobic surface: 464.104  Hydrophilic surface: 139.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.