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PUBCHEM-ZINC00722029

 MMsINC code: MMs02733171
Type: Neutral
Formula: C28H24N4O2S
SMILES:   S(=O)(=O)(Nc1ccccc1\C=N\c1nc2c(n1Cc1ccccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C28H24N4O2S/c1-21-15-17-24(18-16-21)35(33,34)31-25-12-6-5-11-23(25)19-29-28-30-26-13-7-8-14-27(26)32(28)20-22-9-3-2-4-10-22/h2-19,31H,20H2,1H3/b29-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.592 g/mol  logS: -8.12873  SlogP: 6.21082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158387  Sterimol/B1: 2.66041  Sterimol/B2: 4.19816  Sterimol/B3: 6.66776
  Sterimol/B4: 7.0603  Sterimol/L: 17.9572 
 
 Surface and Volume Properties
  Accessible surface: 736.997  Positive charged surface: 408.188  Negative charged surface: 328.809  Volume: 455
  Hydrophobic surface: 652.588  Hydrophilic surface: 84.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.