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ENAMINE-ZINC03259641

 MMsINC code: MMs01335919
Type: Neutral
Formula: C28H23NO5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)=
O
InChI:   InChI=1/C28H23NO5S/c30-26(22-13-6-2-7-14-22)27(23-15-8-3-9-16-23)34-28(31)24-17-10-18-25(19-24)35(32,33)29-20-21-11-4-1-5-12-21/h1-19,27,29H,20H2/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.56 g/mol  logS: -7.23964  SlogP: 5.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975157  Sterimol/B1: 3.32444  Sterimol/B2: 4.62743  Sterimol/B3: 5.28167
  Sterimol/B4: 8.4839  Sterimol/L: 18.7904 
 
 Surface and Volume Properties
  Accessible surface: 791.936  Positive charged surface: 395.671  Negative charged surface: 396.265  Volume: 450.75
  Hydrophobic surface: 651.945  Hydrophilic surface: 139.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.