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PUBCHEM-ZINC01260113

 MMsINC code: MMs02792520
Type: Neutral
Formula: C16H16O2S
SMILES:   S(C)c1ccc(cc1)-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C16H16O2S/c1-19-15-8-6-13(7-9-15)14-4-2-3-12(11-14)5-10-16(17)18/h2-4,6-9,11H,5,10H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -4.74545  SlogP: 4.09267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286514  Sterimol/B1: 2.44769  Sterimol/B2: 2.83356  Sterimol/B3: 3.05185
  Sterimol/B4: 7.61612  Sterimol/L: 15.74 
 
 Surface and Volume Properties
  Accessible surface: 519.742  Positive charged surface: 262.954  Negative charged surface: 245.118  Volume: 268.625
  Hydrophobic surface: 376.356  Hydrophilic surface: 143.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02792521
PUBCHEM-ZINC01260113