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PUBCHEM-ZINC06479841

 MMsINC code: MMs03756866
Type: Neutral
Formula: C15H12O4S2
SMILES:   S(=O)(=O)(C=1c2c(S(=O)(=O)C=1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C15H12O4S2/c1-11-6-8-12(9-7-11)21(18,19)15-10-20(16,17)14-5-3-2-4-13(14)15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.39504  SlogP: 2.55462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144341  Sterimol/B1: 3.23731  Sterimol/B2: 4.04422  Sterimol/B3: 5.56211
  Sterimol/B4: 5.77185  Sterimol/L: 13.5284 
 
 Surface and Volume Properties
  Accessible surface: 494.963  Positive charged surface: 206.148  Negative charged surface: 288.815  Volume: 265.375
  Hydrophobic surface: 360.908  Hydrophilic surface: 134.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.