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NCID-ZINC04429805

 MMsINC code: MMs02387763
Type: Ionized
Formula: C13H25O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=1.19484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.404 g/mol  logS: -2.81879  SlogP: 0.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164209  Sterimol/B1: 2.72478  Sterimol/B2: 3.07068  Sterimol/B3: 3.07463
  Sterimol/B4: 3.90481  Sterimol/L: 22.8355 
 
 Surface and Volume Properties
  Accessible surface: 591.806  Positive charged surface: 404.421  Negative charged surface: 187.385  Volume: 283.875
  Hydrophobic surface: 383.07  Hydrophilic surface: 208.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02387762
NCID-ZINC04429805