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PUBCHEM-ZINC02956501

 MMsINC code: MMs02966540
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(CCC(NC(=O)/C(/NC(=O)c1ccccc1OC)=C/c1ccccc1)C(O)=O)C
InChI:   InChI=1/C22H24N2O5S/c1-29-19-11-7-6-10-16(19)20(25)24-18(14-15-8-4-3-5-9-15)21(26)23-17(22(27)28)12-13-30-2/h3-11,14,17H,12-13H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/b18-14+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -5.28272  SlogP: 2.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653688  Sterimol/B1: 3.83743  Sterimol/B2: 3.97061  Sterimol/B3: 4.33388
  Sterimol/B4: 7.283  Sterimol/L: 17.6048 
 
 Surface and Volume Properties
  Accessible surface: 661.843  Positive charged surface: 418.091  Negative charged surface: 243.752  Volume: 400.375
  Hydrophobic surface: 500.578  Hydrophilic surface: 161.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02966541
PUBCHEM-ZINC02956501