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PUBCHEM-ZINC02980122

 MMsINC code: MMs02972865
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C23H22N2O5S/c1-16-12-13-18(14-17(16)2)25(31(29,30)19-8-4-3-5-9-19)15-22(26)24-21-11-7-6-10-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -6.03597  SlogP: 3.83564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702787  Sterimol/B1: 2.08174  Sterimol/B2: 2.94925  Sterimol/B3: 4.57362
  Sterimol/B4: 11.7206  Sterimol/L: 16.1503 
 
 Surface and Volume Properties
  Accessible surface: 685.588  Positive charged surface: 361.857  Negative charged surface: 323.731  Volume: 395.875
  Hydrophobic surface: 525.891  Hydrophilic surface: 159.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02972866
PUBCHEM-ZINC02980122