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PUBCHEM-ZINC06762811

 MMsINC code: MMs03856234
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)C(O)=O)C
InChI:   InChI=1/C21H22N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,22,25)(H,23,24)(H,26,27)/b18-14+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.23234  SlogP: 2.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547333  Sterimol/B1: 2.53243  Sterimol/B2: 5.05677  Sterimol/B3: 5.28911
  Sterimol/B4: 6.38068  Sterimol/L: 18.139 
 
 Surface and Volume Properties
  Accessible surface: 619.802  Positive charged surface: 349.502  Negative charged surface: 270.3  Volume: 373.625
  Hydrophobic surface: 456.87  Hydrophilic surface: 162.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03856235
PUBCHEM-ZINC06762811