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ENAMINE-ZINC03536525

 MMsINC code: MMs01496408
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C22H28N2O6S/c1-15(2)16(3)23-21(25)14-30-22(26)17-7-6-8-20(13-17)31(27,28)24(4)18-9-11-19(29-5)12-10-18/h6-13,15-16H,14H2,1-5H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -4.78494  SlogP: 2.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045706  Sterimol/B1: 2.17171  Sterimol/B2: 4.14097  Sterimol/B3: 5.15505
  Sterimol/B4: 6.12614  Sterimol/L: 23.5651 
 
 Surface and Volume Properties
  Accessible surface: 759.661  Positive charged surface: 498.178  Negative charged surface: 261.483  Volume: 421.25
  Hydrophobic surface: 565.583  Hydrophilic surface: 194.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.