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NCID-ZINC05029812

 MMsINC code: MMs02430317
Type: Neutral
Formula: C20H25NO9S
SMILES:   S(Nc1ccccc1)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C20H25NO9S/c1-11(22)26-10-16-17(27-12(2)23)18(28-13(3)24)19(29-14(4)25)20(30-16)31-21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3/t16-,17+,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=114.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.484 g/mol  logS: -3.9379  SlogP: 1.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142454  Sterimol/B1: 2.30692  Sterimol/B2: 4.17086  Sterimol/B3: 5.21207
  Sterimol/B4: 12.0999  Sterimol/L: 17.4269 
 
 Surface and Volume Properties
  Accessible surface: 749.282  Positive charged surface: 426.961  Negative charged surface: 322.321  Volume: 402.5
  Hydrophobic surface: 582.381  Hydrophilic surface: 166.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.