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PUBCHEM-ZINC01259439

 MMsINC code: MMs02792373
Type: Ionized
Formula: C16H15O2S-
SMILES:   S(C)c1ccc(cc1)-c1ccc(cc1)CCC(=O)[O-]
InChI:   InChI=1/C16H16O2S/c1-19-15-9-7-14(8-10-15)13-5-2-12(3-6-13)4-11-16(17)18/h2-3,5-10H,4,11H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -5.0059  SlogP: 2.75797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369905  Sterimol/B1: 2.38625  Sterimol/B2: 2.85564  Sterimol/B3: 3.37094
  Sterimol/B4: 4.89004  Sterimol/L: 17.9406 
 
 Surface and Volume Properties
  Accessible surface: 526.206  Positive charged surface: 265.778  Negative charged surface: 255.509  Volume: 268.125
  Hydrophobic surface: 386.678  Hydrophilic surface: 139.528
 
 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: 1
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Parent related molecule:


MMs02792372
PUBCHEM-ZINC01259439