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PUBCHEM-ZINC06130196

 MMsINC code: MMs03551100
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2cc(nc3c2cccc3)C)cc1
InChI:   InChI=1/C23H21N3O4S2/c1-16-14-21(19-6-3-4-7-20(19)24-16)25-22(27)15-30-18-11-9-17(10-12-18)26(2)32(28,29)23-8-5-13-31-23/h3-14H,15H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.57 g/mol  logS: -6.03605  SlogP: 4.44732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131741  Sterimol/B1: 1.969  Sterimol/B2: 3.27901  Sterimol/B3: 3.87577
  Sterimol/B4: 8.8532  Sterimol/L: 21.9642 
 
 Surface and Volume Properties
  Accessible surface: 738.936  Positive charged surface: 397.833  Negative charged surface: 335.966  Volume: 417.125
  Hydrophobic surface: 619.058  Hydrophilic surface: 119.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.