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ENAMINE-ZINC03294718

 MMsINC code: MMs01355210
Type: Neutral
Formula: C26H28N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OC(C(=O)Nc1ccc(cc1)CC
)C)=O
InChI:   InChI=1/C26H28N2O6S/c1-5-19-9-11-21(12-10-19)27-25(29)18(2)34-26(30)20-7-6-8-24(17-20)35(31,32)28(3)22-13-15-23(33-4)16-14-22/h6-18H,5H2,1-4H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.584 g/mol  logS: -6.86719  SlogP: 4.26667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416773  Sterimol/B1: 3.77783  Sterimol/B2: 4.22453  Sterimol/B3: 4.65364
  Sterimol/B4: 7.35287  Sterimol/L: 24.4018 
 
 Surface and Volume Properties
  Accessible surface: 814.779  Positive charged surface: 518.246  Negative charged surface: 296.533  Volume: 463.375
  Hydrophobic surface: 642.558  Hydrophilic surface: 172.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.