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PUBCHEM-ZINC02998320

 MMsINC code: MMs02977620
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C21H24N2O6S/c1-4-27-16-11-14(12-17(28-5-2)18(16)29-6-3)19(24)23-21(30)22-15-9-7-8-13(10-15)20(25)26/h7-12H,4-6H2,1-3H3,(H,25,26)(H2,22,23,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -5.92053  SlogP: 3.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341873  Sterimol/B1: 2.49833  Sterimol/B2: 2.52739  Sterimol/B3: 4.46474
  Sterimol/B4: 11.621  Sterimol/L: 19.4499 
 
 Surface and Volume Properties
  Accessible surface: 747.871  Positive charged surface: 482.755  Negative charged surface: 265.116  Volume: 397.5
  Hydrophobic surface: 464.721  Hydrophilic surface: 283.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02977621
PUBCHEM-ZINC02998320