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CHEMBLOCK-ZINC03073140

 MMsINC code: MMs00535197
Type: Neutral
Formula: C21H19NO3S
SMILES:   S(Oc1ccccc1\C=N\c1ccccc1C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H19NO3S/c1-16-11-13-19(14-12-16)26(23,24)25-21-10-6-4-8-18(21)15-22-20-9-5-3-7-17(20)2/h3-15H,1-2H3/b22-15+

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Potential Energy
Epot(MMFF94)=96.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -6.04134  SlogP: 4.82174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288987  Sterimol/B1: 2.5606  Sterimol/B2: 2.67365  Sterimol/B3: 6.48034
  Sterimol/B4: 6.5586  Sterimol/L: 13.9053 
 
 Surface and Volume Properties
  Accessible surface: 544.614  Positive charged surface: 295.679  Negative charged surface: 248.935  Volume: 346.625
  Hydrophobic surface: 470.157  Hydrophilic surface: 74.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.