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PUBCHEM-ZINC06142982

 MMsINC code: MMs03561852
Type: Neutral
Formula: C28H24N4O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(
n1)cccc2
InChI:   InChI=1/C28H24N4O4S/c1-32(25-13-7-8-14-26(25)36-2)37(34,35)20-17-15-19(16-18-20)28(33)31-22-10-4-3-9-21(22)27-29-23-11-5-6-12-24(23)30-27/h3-18H,1-2H3,(H,29,30)(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.59 g/mol  logS: -8.24803  SlogP: 5.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311498  Sterimol/B1: 2.10419  Sterimol/B2: 4.164  Sterimol/B3: 5.50222
  Sterimol/B4: 9.56298  Sterimol/L: 19.7583 
 
 Surface and Volume Properties
  Accessible surface: 755.88  Positive charged surface: 444.687  Negative charged surface: 311.193  Volume: 467.875
  Hydrophobic surface: 647.621  Hydrophilic surface: 108.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.