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PUBCHEM-ZINC02013477

 MMsINC code: MMs02850596
Type: Ionized
Formula: C18H23O3S-
SMILES:   S(=O)(=O)([O-])c1cc(cc2c1ccc(c2)CCCC)CCCC
InChI:   InChI=1/C18H24O3S/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21/h9-13H,3-8H2,1-2H3,(H,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -7.42351  SlogP: 4.42904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610239  Sterimol/B1: 2.64212  Sterimol/B2: 2.9252  Sterimol/B3: 4.47675
  Sterimol/B4: 9.12193  Sterimol/L: 16.7962 
 
 Surface and Volume Properties
  Accessible surface: 601.038  Positive charged surface: 355.374  Negative charged surface: 235.589  Volume: 315.625
  Hydrophobic surface: 452.446  Hydrophilic surface: 148.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02850595
PUBCHEM-ZINC02013477