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PUBCHEM-ZINC06069421

 MMsINC code: MMs03522316
Type: Neutral
Formula: C20H16O3S
SMILES:   S(O)(=O)(=O)c1c2c3c(ccc2ccc1)c(c1c(cccc1)c3C)C
InChI:   InChI=1/C20H16O3S/c1-12-15-7-3-4-8-16(15)13(2)19-17(12)11-10-14-6-5-9-18(20(14)19)24(21,22)23/h3-11H,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -8.01643  SlogP: 4.44404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948104  Sterimol/B1: 2.29276  Sterimol/B2: 3.82759  Sterimol/B3: 4.30707
  Sterimol/B4: 8.06052  Sterimol/L: 14.2534 
 
 Surface and Volume Properties
  Accessible surface: 505.432  Positive charged surface: 243.017  Negative charged surface: 240.516  Volume: 302.625
  Hydrophobic surface: 421.213  Hydrophilic surface: 84.219
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03522317
PUBCHEM-ZINC06069421