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PUBCHEM-ZINC05763388

 MMsINC code: MMs03376727
Type: Neutral
Formula: C21H23NO4S
SMILES:   S(C(=O)c1ccccc1)CC(C(C)c1ccccc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C21H23NO4S/c1-14(16-9-5-3-6-10-16)18(19(23)22-15(2)20(24)25)13-27-21(26)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -5.33432  SlogP: 3.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927412  Sterimol/B1: 3.61034  Sterimol/B2: 4.1384  Sterimol/B3: 5.63108
  Sterimol/B4: 7.3616  Sterimol/L: 14.9543 
 
 Surface and Volume Properties
  Accessible surface: 648.97  Positive charged surface: 380.014  Negative charged surface: 268.956  Volume: 367.25
  Hydrophobic surface: 470.418  Hydrophilic surface: 178.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03376728
PUBCHEM-ZINC05763388