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PUBCHEM-ZINC06069438

 MMsINC code: MMs03522335
Type: Neutral
Formula: C20H16O3S
SMILES:   S(O)(=O)(=O)c1c2c(c3c(cc2)c(c2c(cccc2)c3C)C)ccc1
InChI:   InChI=1/C20H16O3S/c1-12-14-6-3-4-7-15(14)13(2)20-16(12)10-11-17-18(20)8-5-9-19(17)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)=129.088 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: 0.027836  Sterimol/B1: 2.05876  Sterimol/B2: 2.56129  Sterimol/B3: 3.85532
  Sterimol/B4: 7.85942  Sterimol/L: 15.9263 
 
 Surface and Volume Properties
  Accessible surface: 523.521  Positive charged surface: 238.502  Negative charged surface: 256.497  Volume: 304.75
  Hydrophobic surface: 412.244  Hydrophilic surface: 111.277
 
 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


MMs03522336
PUBCHEM-ZINC06069438