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PUBCHEM-ZINC02532215

 MMsINC code: MMs02895730
Type: Neutral
Formula: C29H23N3O5S
SMILES:   S=C(Nc1ccc(OC)cc1)N\N=C\c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1cccc
c1
InChI:   InChI=1/C29H23N3O5S/c1-35-24-16-13-23(14-17-24)31-29(38)32-30-19-22-12-15-25(36-27(33)20-8-4-2-5-9-20)18-26(22)37-28(34)21-10-6-3-7-11-21/h2-19H,1H3,(H2,31,32,38)/b30-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.585 g/mol  logS: -8.7489  SlogP: 5.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116638  Sterimol/B1: 1.98378  Sterimol/B2: 2.4481  Sterimol/B3: 6.92125
  Sterimol/B4: 14.3664  Sterimol/L: 18.776 
 
 Surface and Volume Properties
  Accessible surface: 863.737  Positive charged surface: 479.77  Negative charged surface: 383.968  Volume: 489
  Hydrophobic surface: 667.064  Hydrophilic surface: 196.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.