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NCID-ZINC04429805

 MMsINC code: MMs02387762
Type: Neutral
Formula: C13H26O5S
SMILES:   S(=O)(=O)(CCCCCCCCCCC(O)=O)CCO
InChI:   InChI=1/C13H26O5S/c14-10-12-19(17,18)11-8-6-4-2-1-3-5-7-9-13(15)16/h14H,1-12H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=-1.94347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.412 g/mol  logS: -2.55834  SlogP: 1.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154239  Sterimol/B1: 2.68909  Sterimol/B2: 3.03528  Sterimol/B3: 3.03587
  Sterimol/B4: 3.81745  Sterimol/L: 23.1693 
 
 Surface and Volume Properties
  Accessible surface: 597.868  Positive charged surface: 426.606  Negative charged surface: 171.262  Volume: 286.625
  Hydrophobic surface: 386.607  Hydrophilic surface: 211.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02387763
NCID-ZINC04429805