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NCID-ZINC05785256

 MMsINC code: MMs02497649
Type: Neutral
Formula: C9H18O8S
SMILES:   S(O)(=O)(=O)CC1OC(OCCC)C(O)C(O)C1O
InChI:   InChI=1/C9H18O8S/c1-2-3-16-9-8(12)7(11)6(10)5(17-9)4-18(13,14)15/h5-12H,2-4H2,1H3,(H,13,14,15)/t5-,6+,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.301 g/mol  logS: 0.1527  SlogP: -2.4573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174122  Sterimol/B1: 3.0366  Sterimol/B2: 3.46005  Sterimol/B3: 4.01308
  Sterimol/B4: 7.30579  Sterimol/L: 12.0123 
 
 Surface and Volume Properties
  Accessible surface: 465.187  Positive charged surface: 319.709  Negative charged surface: 145.478  Volume: 234.5
  Hydrophobic surface: 212.707  Hydrophilic surface: 252.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02497650
NCID-ZINC05785256