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PUBCHEM-ZINC04019228

 MMsINC code: MMs03087445
Type: Neutral
Formula: C15H20O2S
SMILES:   s1c(C)c(C=2C(CCCC=2C)C)c(C(O)=O)c1C
InChI:   InChI=1/C15H20O2S/c1-8-6-5-7-9(2)12(8)13-10(3)18-11(4)14(13)15(16)17/h8H,5-7H2,1-4H3,(H,16,17)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -4.53942  SlogP: 4.65664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323071  Sterimol/B1: 2.47691  Sterimol/B2: 2.51149  Sterimol/B3: 5.75042
  Sterimol/B4: 7.39419  Sterimol/L: 12.52 
 
 Surface and Volume Properties
  Accessible surface: 460.783  Positive charged surface: 291.85  Negative charged surface: 168.933  Volume: 263.25
  Hydrophobic surface: 383.861  Hydrophilic surface: 76.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03087446
PUBCHEM-ZINC04019228