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ENAMINE-ZINC03223877

 MMsINC code: MMs01315009
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S\1CCCN(C(=O)c2ccc(OC)cc2)/C/1=N/c1ccccc1C(C)C
InChI:   InChI=1/C21H24N2O2S/c1-15(2)18-7-4-5-8-19(18)22-21-23(13-6-14-26-21)20(24)16-9-11-17(25-3)12-10-16/h4-5,7-12,15H,6,13-14H2,1-3H3/b22-21-

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Potential Energy
Epot(MMFF94)=134.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -6.3707  SlogP: 5.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370229  Sterimol/B1: 2.53679  Sterimol/B2: 2.82374  Sterimol/B3: 7.46591
  Sterimol/B4: 8.83075  Sterimol/L: 13.7899 
 
 Surface and Volume Properties
  Accessible surface: 597.949  Positive charged surface: 403.285  Negative charged surface: 194.664  Volume: 360.5
  Hydrophobic surface: 493.374  Hydrophilic surface: 104.575
 
 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.