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ENAMINE-ZINC03459469

 MMsINC code: MMs01456276
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C25H26N2O6S/c1-3-27(21-9-5-4-6-10-21)34(30,31)23-11-7-8-20(16-23)25(29)33-18-24(28)26-17-19-12-14-22(32-2)15-13-19/h4-16H,3,17-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.82209  SlogP: 3.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343536  Sterimol/B1: 2.46405  Sterimol/B2: 3.39147  Sterimol/B3: 5.44436
  Sterimol/B4: 7.40646  Sterimol/L: 25.2081 
 
 Surface and Volume Properties
  Accessible surface: 793.089  Positive charged surface: 477.47  Negative charged surface: 315.62  Volume: 446.375
  Hydrophobic surface: 612.949  Hydrophilic surface: 180.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.