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ENAMINE-ZINC03478309

 MMsINC code: MMs01464596
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)N1CCc2c1cccc2)=
O
InChI:   InChI=1/C26H24N2O5S/c1-2-16-28(22-11-4-3-5-12-22)34(31,32)23-13-8-10-21(18-23)26(30)33-19-25(29)27-17-15-20-9-6-7-14-24(20)27/h2-14,18H,1,15-17,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -6.07457  SlogP: 3.81397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380452  Sterimol/B1: 2.61733  Sterimol/B2: 2.65577  Sterimol/B3: 5.40263
  Sterimol/B4: 7.76541  Sterimol/L: 21.0394 
 
 Surface and Volume Properties
  Accessible surface: 740.176  Positive charged surface: 414.989  Negative charged surface: 325.187  Volume: 437.875
  Hydrophobic surface: 583.193  Hydrophilic surface: 156.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.