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NCID-ZINC01758499

 MMsINC code: MMs02365975
Type: Neutral
Formula: C7H14O7S
SMILES:   S(O)(=O)(=O)C(O)C(=O)C(OCCOC)C
InChI:   InChI=1/C7H14O7S/c1-5(14-4-3-13-2)6(8)7(9)15(10,11)12/h5,7,9H,3-4H2,1-2H3,(H,10,11,12)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=50.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.248 g/mol  logS: -0.23312  SlogP: -1.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826194  Sterimol/B1: 2.14739  Sterimol/B2: 2.87513  Sterimol/B3: 3.80925
  Sterimol/B4: 6.81739  Sterimol/L: 13.5111 
 
 Surface and Volume Properties
  Accessible surface: 447.358  Positive charged surface: 290.859  Negative charged surface: 156.498  Volume: 197.375
  Hydrophobic surface: 234.222  Hydrophilic surface: 213.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02365976
NCID-ZINC01758499