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PUBCHEM-ZINC01259439

 MMsINC code: MMs02792372
Type: Neutral
Formula: C16H16O2S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1069 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: 0.0248406  Sterimol/B1: 2.59793  Sterimol/B2: 3.00208  Sterimol/B3: 3.15818
  Sterimol/B4: 5.17437  Sterimol/L: 18.5176 
 
 Surface and Volume Properties
  Accessible surface: 519.128  Positive charged surface: 264.296  Negative charged surface: 244.216  Volume: 266
  Hydrophobic surface: 376.73  Hydrophilic surface: 142.398
 
 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


MMs02792373
PUBCHEM-ZINC01259439