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NCID-ZINC01600679

 MMsINC code: MMs02253759
Type: Neutral
Formula: C12H24O4S
SMILES:   S(=O)(=O)(CCCCCC(O)=O)CCCCCC
InChI:   InChI=1/C12H24O4S/c1-2-3-4-7-10-17(15,16)11-8-5-6-9-12(13)14/h2-11H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=-1.44468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.386 g/mol  logS: -2.25942  SlogP: 2.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186459  Sterimol/B1: 2.91087  Sterimol/B2: 3.03501  Sterimol/B3: 3.0358
  Sterimol/B4: 3.21001  Sterimol/L: 20.9938 
 
 Surface and Volume Properties
  Accessible surface: 550.78  Positive charged surface: 385.795  Negative charged surface: 164.985  Volume: 264
  Hydrophobic surface: 371.604  Hydrophilic surface: 179.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02253760
NCID-ZINC01600679