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ENAMINE-ZINC04205342

 MMsINC code: MMs01533669
Type: Neutral
Formula: C14H16O2S
SMILES:   S(C=1CCCCC=1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -4.08667  SlogP: 3.99982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122758  Sterimol/B1: 2.36716  Sterimol/B2: 3.73322  Sterimol/B3: 4.61906
  Sterimol/B4: 5.64806  Sterimol/L: 12.8968 
 
 Surface and Volume Properties
  Accessible surface: 457.812  Positive charged surface: 284.614  Negative charged surface: 173.198  Volume: 240.625
  Hydrophobic surface: 353.671  Hydrophilic surface: 104.141
 
 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


MMs01533670
ENAMINE-ZINC04205342