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NCID-ZINC04429802

 MMsINC code: MMs02387759
Type: Ionized
Formula: C13H22O4S-2
SMILES:   S(CCCCCCCCCCC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C13H24O4S/c14-12(15)9-7-5-3-1-2-4-6-8-10-18-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=26.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.381 g/mol  logS: -4.15833  SlogP: 0.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182993  Sterimol/B1: 2.52203  Sterimol/B2: 2.94572  Sterimol/B3: 2.96122
  Sterimol/B4: 3.97088  Sterimol/L: 21.9252 
 
 Surface and Volume Properties
  Accessible surface: 572.104  Positive charged surface: 362.687  Negative charged surface: 209.417  Volume: 272.5
  Hydrophobic surface: 347.357  Hydrophilic surface: 224.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02387758
NCID-ZINC04429802