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OAKWOOD-ZINC02538888

 MMsINC code: MMs02545552
Type: Neutral
Formula: C15H16O2S
SMILES:   s1c(-c2ccc(cc2)C(C)C)c(cc1C(O)=O)C
InChI:   InChI=1/C15H16O2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)8-13(18-14)15(16)17/h4-9H,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -5.22096  SlogP: 4.54512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547108  Sterimol/B1: 2.08043  Sterimol/B2: 2.95569  Sterimol/B3: 3.61092
  Sterimol/B4: 6.66333  Sterimol/L: 15.3911 
 
 Surface and Volume Properties
  Accessible surface: 496.184  Positive charged surface: 272.665  Negative charged surface: 223.518  Volume: 255.875
  Hydrophobic surface: 354.729  Hydrophilic surface: 141.455
 
 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


MMs02545553
OAKWOOD-ZINC02538888