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PUBCHEM-ZINC05820332

 MMsINC code: MMs03399333
Type: Neutral
Formula: C9H20O5S
SMILES:   S(O)(=O)(=O)CC(O)COCCCCCC
InChI:   InChI=1/C9H20O5S/c1-2-3-4-5-6-14-7-9(10)8-15(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.13545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.32 g/mol  logS: -1.62583  SlogP: 0.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314328  Sterimol/B1: 2.72614  Sterimol/B2: 3.26808  Sterimol/B3: 3.28685
  Sterimol/B4: 3.38566  Sterimol/L: 18.2904 
 
 Surface and Volume Properties
  Accessible surface: 495.688  Positive charged surface: 341.302  Negative charged surface: 154.386  Volume: 223
  Hydrophobic surface: 309.472  Hydrophilic surface: 186.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03399334
PUBCHEM-ZINC05820332