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PUBCHEM-ZINC04530799

 MMsINC code: MMs03129638
Type: Neutral
Formula: C16H23NO8S
SMILES:   S(OC1C(O)C(NC(=O)C)C(OC1CO)OCc1ccccc1)(=O)(=O)C
InChI:   InChI=1/C16H23NO8S/c1-10(19)17-13-14(20)15(25-26(2,21)22)12(8-18)24-16(13)23-9-11-6-4-3-5-7-11/h3-7,12-16,18,20H,8-9H2,1-2H3,(H,17,19)/t12-,13+,14+,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.425 g/mol  logS: -1.81387  SlogP: -0.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166328  Sterimol/B1: 2.52572  Sterimol/B2: 3.35493  Sterimol/B3: 5.69471
  Sterimol/B4: 9.3814  Sterimol/L: 16.39 
 
 Surface and Volume Properties
  Accessible surface: 611.858  Positive charged surface: 367.838  Negative charged surface: 244.02  Volume: 336.5
  Hydrophobic surface: 418.426  Hydrophilic surface: 193.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.