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PUBCHEM-ZINC05420363

 MMsINC code: MMs03263794
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCO)COC(=O)c1ccccc1
InChI:   InChI=1/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -3.4457  SlogP: 2.75362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111324  Sterimol/B1: 2.53477  Sterimol/B2: 2.77253  Sterimol/B3: 5.94906
  Sterimol/B4: 6.45433  Sterimol/L: 19.116 
 
 Surface and Volume Properties
  Accessible surface: 664.22  Positive charged surface: 424.118  Negative charged surface: 240.102  Volume: 391
  Hydrophobic surface: 439.112  Hydrophilic surface: 225.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.