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NCID-ZINC04429803

 MMsINC code: MMs02387760
Type: Neutral
Formula: C13H24O6S
SMILES:   S(=O)(=O)(CCCCCCCCCCC(O)=O)CC(O)=O
InChI:   InChI=1/C13H24O6S/c14-12(15)9-7-5-3-1-2-4-6-8-10-20(18,19)11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=-11.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.395 g/mol  logS: -2.75672  SlogP: 2.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150657  Sterimol/B1: 2.66393  Sterimol/B2: 3.03528  Sterimol/B3: 3.03587
  Sterimol/B4: 3.79763  Sterimol/L: 23.1788 
 
 Surface and Volume Properties
  Accessible surface: 599.093  Positive charged surface: 406.844  Negative charged surface: 192.248  Volume: 286.375
  Hydrophobic surface: 346.885  Hydrophilic surface: 252.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02387761
NCID-ZINC04429803