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ENAMINE-ZINC03215798

 MMsINC code: MMs01309872
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)N1c2c(CC1C)cccc2)
=O
InChI:   InChI=1/C26H24N2O5S/c1-18-15-20-8-3-5-12-24(20)28(18)25(29)17-33-26(30)21-9-6-10-22(16-21)34(31,32)27-14-13-19-7-2-4-11-23(19)27/h2-12,16,18H,13-15,17H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=129.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -6.08942  SlogP: 3.57254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524126  Sterimol/B1: 2.79553  Sterimol/B2: 2.80454  Sterimol/B3: 6.13598
  Sterimol/B4: 7.82489  Sterimol/L: 20.6467 
 
 Surface and Volume Properties
  Accessible surface: 749.249  Positive charged surface: 427.997  Negative charged surface: 321.252  Volume: 432.125
  Hydrophobic surface: 610.94  Hydrophilic surface: 138.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.