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PUBCHEM-ZINC03130419

 MMsINC code: MMs02998457
Type: Ionized
Formula: C17H24ClO2S-
SMILES:   Clc1ccc(SCCCCCCCCCCC(=O)[O-])cc1
InChI:   InChI=1/C17H25ClO2S/c18-15-10-12-16(13-11-15)21-14-8-6-4-2-1-3-5-7-9-17(19)20/h10-13H,1-9,14H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.896 g/mol  logS: -6.46019  SlogP: 4.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204322  Sterimol/B1: 2.59985  Sterimol/B2: 2.66879  Sterimol/B3: 3.70646
  Sterimol/B4: 5.00329  Sterimol/L: 23.9323 
 
 Surface and Volume Properties
  Accessible surface: 657.451  Positive charged surface: 388.542  Negative charged surface: 268.91  Volume: 328
  Hydrophobic surface: 523.234  Hydrophilic surface: 134.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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Parent related molecule:


MMs02998456
PUBCHEM-ZINC03130419