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ENAMINE-ZINC03407130

 MMsINC code: MMs01423491
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H24N2O5S/c1-14-12-23(13-15(2)28-14)29(26,27)20-10-6-18(7-11-20)21(25)22-19-8-4-17(5-9-19)16(3)24/h4-11,14-15H,12-13H2,1-3H3,(H,22,25)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.5266  SlogP: 2.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633456  Sterimol/B1: 2.12701  Sterimol/B2: 4.37487  Sterimol/B3: 4.57716
  Sterimol/B4: 7.92718  Sterimol/L: 19.0857 
 
 Surface and Volume Properties
  Accessible surface: 657.002  Positive charged surface: 390.681  Negative charged surface: 266.321  Volume: 381.875
  Hydrophobic surface: 474.257  Hydrophilic surface: 182.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.