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PUBCHEM-ZINC02841314

 MMsINC code: MMs02935366
Type: Neutral
Formula: C30H21NO4S
SMILES:   S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1c2c(ccc1)
cccc2
InChI:   InChI=1/C30H21NO4S/c32-27-17-16-20-9-2-4-12-22(20)29(27)25-18-26(23-13-5-6-14-24(23)30(25)33)31-36(34,35)28-15-7-10-19-8-1-3-11-21(19)28/h1-18,31-33H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.567 g/mol  logS: -10.3828  SlogP: 7.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327771  Sterimol/B1: 2.36336  Sterimol/B2: 3.3844  Sterimol/B3: 6.61861
  Sterimol/B4: 10.4852  Sterimol/L: 13.7321 
 
 Surface and Volume Properties
  Accessible surface: 676.934  Positive charged surface: 347.491  Negative charged surface: 311.01  Volume: 444.75
  Hydrophobic surface: 545.508  Hydrophilic surface: 131.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.