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PUBCHEM-ZINC06025952

 MMsINC code: MMs03500876
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)\C=C\c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C22H23N3O5S/c1-4-29-19-10-5-17(6-11-19)7-14-21(26)23-18-8-12-20(13-9-18)31(27,28)25-22-15(2)16(3)24-30-22/h5-14,25H,4H2,1-3H3,(H,23,26)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.33159  SlogP: 4.14284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024176  Sterimol/B1: 3.61702  Sterimol/B2: 4.05758  Sterimol/B3: 4.15793
  Sterimol/B4: 7.30287  Sterimol/L: 22.9748 
 
 Surface and Volume Properties
  Accessible surface: 747.692  Positive charged surface: 421.158  Negative charged surface: 326.534  Volume: 403.25
  Hydrophobic surface: 559.381  Hydrophilic surface: 188.311
 
 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: 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.