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NCID-ZINC04522841

 MMsINC code: MMs02389477
Type: Neutral
Formula: C28H24N2O2S
SMILES:   S(=O)(=O)(c1cc(N)c(cc1)\C=C/c1ccccc1)c1cc(N)c(cc1)\C=C/c1ccc
cc1
InChI:   InChI=1/C28H24N2O2S/c29-27-19-25(17-15-23(27)13-11-21-7-3-1-4-8-21)33(31,32)26-18-16-24(28(30)20-26)14-12-22-9-5-2-6-10-22/h1-20H,29-30H2/b13-11-,14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.578 g/mol  logS: -7.91265  SlogP: 6.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926614  Sterimol/B1: 2.49445  Sterimol/B2: 3.98412  Sterimol/B3: 6.00755
  Sterimol/B4: 6.80192  Sterimol/L: 18.5384 
 
 Surface and Volume Properties
  Accessible surface: 712.603  Positive charged surface: 408.707  Negative charged surface: 303.895  Volume: 435
  Hydrophobic surface: 551.645  Hydrophilic surface: 160.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.