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PUBCHEM-ZINC06397819

 MMsINC code: MMs03706803
Type: Neutral
Formula: C12H24O5S
SMILES:   S(CCCC)(=[CH2])(=[CH2])C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C12H24O5S/c1-4-5-6-18(2,3)12-11(16)10(15)9(14)8(7-13)17-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.385 g/mol  logS: -0.69099  SlogP: -0.67642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923691  Sterimol/B1: 3.40845  Sterimol/B2: 3.48696  Sterimol/B3: 5.08096
  Sterimol/B4: 5.24099  Sterimol/L: 14.4726 
 
 Surface and Volume Properties
  Accessible surface: 504.187  Positive charged surface: 381.748  Negative charged surface: 122.44  Volume: 268
  Hydrophobic surface: 335.361  Hydrophilic surface: 168.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.