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OAKWOOD-ZINC02554037

 MMsINC code: MMs02545951
Type: Neutral
Formula: C16H18O2S
SMILES:   s1c(-c2ccc(cc2)C(C)(C)C)c(cc1C(O)=O)C
InChI:   InChI=1/C16H18O2S/c1-10-9-13(15(17)18)19-14(10)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -5.73618  SlogP: 4.71922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602143  Sterimol/B1: 2.05766  Sterimol/B2: 2.70005  Sterimol/B3: 4.10961
  Sterimol/B4: 6.41405  Sterimol/L: 15.382 
 
 Surface and Volume Properties
  Accessible surface: 510.004  Positive charged surface: 280.348  Negative charged surface: 229.656  Volume: 271
  Hydrophobic surface: 357.693  Hydrophilic surface: 152.311
 
 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


MMs02545952
OAKWOOD-ZINC02554037