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CHEMBLOCK-ZINC04786725

 MMsINC code: MMs00580435
Type: Neutral
Formula: C20H19NO2S
SMILES:   s1cc(nc1-c1ccccc1)COc1c2OC(Cc2ccc1)(C)C
InChI:   InChI=1/C20H19NO2S/c1-20(2)11-15-9-6-10-17(18(15)23-20)22-12-16-13-24-19(21-16)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -5.80004  SlogP: 5.36897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213138  Sterimol/B1: 2.43947  Sterimol/B2: 2.54405  Sterimol/B3: 4.38826
  Sterimol/B4: 7.95004  Sterimol/L: 18.5559 
 
 Surface and Volume Properties
  Accessible surface: 612.067  Positive charged surface: 354.565  Negative charged surface: 257.502  Volume: 327.375
  Hydrophobic surface: 545.868  Hydrophilic surface: 66.199
 
 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.