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NCID-ZINC01600679

 MMsINC code: MMs02253760
Type: Ionized
Formula: C12H23O4S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.77401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.378 g/mol  logS: -2.51987  SlogP: 1.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201993  Sterimol/B1: 2.86401  Sterimol/B2: 3.06696  Sterimol/B3: 3.07977
  Sterimol/B4: 3.40876  Sterimol/L: 20.6074 
 
 Surface and Volume Properties
  Accessible surface: 553.557  Positive charged surface: 369.743  Negative charged surface: 183.814  Volume: 260.75
  Hydrophobic surface: 376.403  Hydrophilic surface: 177.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02253759
NCID-ZINC01600679