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PUBCHEM-ZINC06069330

 MMsINC code: MMs03522230
Type: Ionized
Formula: C20H15O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(ccc1)c(c1c(ccc3c1cccc3)c2C)C
InChI:   InChI=1/C20H16O3S/c1-12-15-8-5-9-18(24(21,22)23)20(15)13(2)16-11-10-14-6-3-4-7-17(14)19(12)16/h3-11H,1-2H3,(H,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -8.08795  SlogP: 4.66714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537664  Sterimol/B1: 2.27028  Sterimol/B2: 2.28679  Sterimol/B3: 4.52152
  Sterimol/B4: 7.35562  Sterimol/L: 14.8191 
 
 Surface and Volume Properties
  Accessible surface: 514.212  Positive charged surface: 224.16  Negative charged surface: 263.706  Volume: 304.5
  Hydrophobic surface: 418.867  Hydrophilic surface: 95.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03522229
PUBCHEM-ZINC06069330