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CHEMBLOCK-ZINC04480053

 MMsINC code: MMs00553022
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S1(=O)(=O)CC(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2ccc(OC)cc2)CC1
InChI:   InChI=1/C21H22N2O5S/c1-28-18-9-7-15(8-10-18)13-19(23-20(24)16-5-3-2-4-6-16)21(25)22-17-11-12-29(26,27)14-17/h2-10,13,17H,11-12,14H2,1H3,(H,22,25)(H,23,24)/b19-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.55501  SlogP: 1.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690856  Sterimol/B1: 2.40197  Sterimol/B2: 3.49791  Sterimol/B3: 5.03555
  Sterimol/B4: 9.05785  Sterimol/L: 18.2394 
 
 Surface and Volume Properties
  Accessible surface: 658.736  Positive charged surface: 384.687  Negative charged surface: 274.049  Volume: 373.875
  Hydrophobic surface: 523.437  Hydrophilic surface: 135.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.