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PUBCHEM-ZINC01204886

 MMsINC code: MMs02787443
Type: Neutral
Formula: C29H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C29H28N2O4S/c1-35-25-16-18-26(19-17-25)36(33,34)31(22-24-12-6-3-7-13-24)28-15-9-8-14-27(28)29(32)30-21-20-23-10-4-2-5-11-23/h2-19H,20-22H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.619 g/mol  logS: -6.91608  SlogP: 5.32957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122694  Sterimol/B1: 3.45515  Sterimol/B2: 4.29042  Sterimol/B3: 6.08445
  Sterimol/B4: 8.47028  Sterimol/L: 21.1062 
 
 Surface and Volume Properties
  Accessible surface: 769.204  Positive charged surface: 465.735  Negative charged surface: 303.469  Volume: 478.125
  Hydrophobic surface: 706.446  Hydrophilic surface: 62.758
 
 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: 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.