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PUBCHEM-ZINC01013632

 MMsINC code: MMs02756883
Type: Neutral
Formula: C28H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C28H27N3O3S/c1-21-8-9-22(2)27(18-21)31(35(33,34)26-6-4-3-5-7-26)20-28(32)30-25-12-10-23(11-13-25)19-24-14-16-29-17-15-24/h3-18H,19-20H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.608 g/mol  logS: -6.61136  SlogP: 5.12321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630924  Sterimol/B1: 2.36834  Sterimol/B2: 3.22199  Sterimol/B3: 5.33506
  Sterimol/B4: 11.0532  Sterimol/L: 19.8859 
 
 Surface and Volume Properties
  Accessible surface: 769.262  Positive charged surface: 480.009  Negative charged surface: 289.253  Volume: 464.875
  Hydrophobic surface: 675.039  Hydrophilic surface: 94.223
 
 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.