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PUBCHEM-ZINC04565731

 MMsINC code: MMs03134954
Type: Neutral
Formula: C16H23NO9S
SMILES:   S(C(=O)C)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)C
InChI:   InChI=1/C16H23NO9S/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)26-16(13)27-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=70.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.424 g/mol  logS: -2.57582  SlogP: -0.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359842  Sterimol/B1: 4.43307  Sterimol/B2: 6.18037  Sterimol/B3: 6.36646
  Sterimol/B4: 6.54991  Sterimol/L: 14.7784 
 
 Surface and Volume Properties
  Accessible surface: 672.372  Positive charged surface: 414.524  Negative charged surface: 257.848  Volume: 351
  Hydrophobic surface: 487.933  Hydrophilic surface: 184.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.