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PUBCHEM-ZINC05761572

 MMsINC code: MMs03374866
Type: Neutral
Formula: C16H20O3S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(cc(c2)C(C)C)C(C)C
InChI:   InChI=1/C16H20O3S/c1-10(2)12-7-13-8-14(20(17,18)19)5-6-15(13)16(9-12)11(3)4/h5-11H,1-4H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -6.32155  SlogP: 3.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129382  Sterimol/B1: 2.13975  Sterimol/B2: 2.37858  Sterimol/B3: 4.87455
  Sterimol/B4: 8.49051  Sterimol/L: 12.6469 
 
 Surface and Volume Properties
  Accessible surface: 526.509  Positive charged surface: 293.358  Negative charged surface: 223.156  Volume: 276.875
  Hydrophobic surface: 325.779  Hydrophilic surface: 200.73
 
 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


MMs03374867
PUBCHEM-ZINC05761572