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PUBCHEM-ZINC02016044

 MMsINC code: MMs02852178
Type: Neutral
Formula: C15H18O3S
SMILES:   S(O)(=O)(=O)c1cc(c2-c1cc(ccc2)C(C)C)CC
InChI:   InChI=1/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -5.80633  SlogP: 3.15817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962473  Sterimol/B1: 2.89696  Sterimol/B2: 4.31017  Sterimol/B3: 4.5797
  Sterimol/B4: 6.66879  Sterimol/L: 13.4612 
 
 Surface and Volume Properties
  Accessible surface: 487.233  Positive charged surface: 272.64  Negative charged surface: 205.298  Volume: 261.625
  Hydrophobic surface: 318.226  Hydrophilic surface: 169.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02852179
PUBCHEM-ZINC02016044