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PUBCHEM-ZINC06069252

 MMsINC code: MMs03522158
Type: Neutral
Formula: C20H16O3S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(c1c(c3c(cc1)cccc3)c2C)C
InChI:   InChI=1/C20H16O3S/c1-12-16-10-8-15(24(21,22)23)11-19(16)13(2)20-17(12)9-7-14-5-3-4-6-18(14)20/h3-11H,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.488 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: 0.031484  Sterimol/B1: 1.969  Sterimol/B2: 2.54854  Sterimol/B3: 3.2498
  Sterimol/B4: 8.31594  Sterimol/L: 15.4818 
 
 Surface and Volume Properties
  Accessible surface: 529.495  Positive charged surface: 238.587  Negative charged surface: 261.675  Volume: 303
  Hydrophobic surface: 410.234  Hydrophilic surface: 119.261
 
 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


MMs03522159
PUBCHEM-ZINC06069252