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ENAMINE-ZINC03268527

 MMsINC code: MMs01341062
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1C)-c1c(n(nc1C)-c1ccccc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C22H21N3O2S/c1-13-7-5-6-8-19(13)25-22(17-10-9-16(27-4)11-20(17)26)21(14(2)24-25)18-12-28-15(3)23-18/h5-12,26H,1-4H3

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Potential Energy
Epot(MMFF94)=124.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.35336  SlogP: 5.30226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18698  Sterimol/B1: 2.34346  Sterimol/B2: 5.17268  Sterimol/B3: 5.47808
  Sterimol/B4: 8.74669  Sterimol/L: 14.7763 
 
 Surface and Volume Properties
  Accessible surface: 634.353  Positive charged surface: 387.94  Negative charged surface: 244.47  Volume: 374.5
  Hydrophobic surface: 581.945  Hydrophilic surface: 52.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.