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PUBCHEM-ZINC04531043

 MMsINC code: MMs03129785
Type: Neutral
Formula: C14H21NO8S
SMILES:   S(CC1OC(OC(=O)C)C(N)C(OC(=O)C)C1OC(=O)C)C(=O)C
InChI:   InChI=1/C14H21NO8S/c1-6(16)20-12-10(5-24-9(4)19)23-14(22-8(3)18)11(15)13(12)21-7(2)17/h10-14H,5,15H2,1-4H3/t10-,11+,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.387 g/mol  logS: -2.08725  SlogP: -0.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17983  Sterimol/B1: 2.05168  Sterimol/B2: 2.57405  Sterimol/B3: 6.20831
  Sterimol/B4: 10.5807  Sterimol/L: 15.6878 
 
 Surface and Volume Properties
  Accessible surface: 606.468  Positive charged surface: 380.223  Negative charged surface: 226.246  Volume: 314.125
  Hydrophobic surface: 412.444  Hydrophilic surface: 194.024
 
 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


MMs03129786
PUBCHEM-ZINC04531043