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NCID-ZINC05882762

 MMsINC code: MMs02509073
Type: Neutral
Formula: C15H24O11S
SMILES:   S(O)(=O)(=O)CC1OC(OCCC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H24O11S/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21/h11-15H,5-7H2,1-4H3,(H,19,20,21)/t11-,12+,13+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.412 g/mol  logS: -1.70151  SlogP: -0.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313942  Sterimol/B1: 3.4626  Sterimol/B2: 4.46429  Sterimol/B3: 5.07411
  Sterimol/B4: 8.35203  Sterimol/L: 14.6625 
 
 Surface and Volume Properties
  Accessible surface: 649.333  Positive charged surface: 394.93  Negative charged surface: 254.403  Volume: 342.25
  Hydrophobic surface: 424.863  Hydrophilic surface: 224.47
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02509074
NCID-ZINC05882762