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ENAMINE-ZINC03355070

 MMsINC code: MMs01392172
Type: Neutral
Formula: C28H28N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2
)=O
InChI:   InChI=1/C28H28N2O5S/c1-2-18-30(23-13-4-3-5-14-23)36(33,34)24-15-8-12-22(19-24)28(32)35-20-27(31)29-26-17-9-11-21-10-6-7-16-25(21)26/h2-8,10,12-16,19,26H,1,9,11,17-18,20H2,(H,29,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.607 g/mol  logS: -6.84159  SlogP: 4.51397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598465  Sterimol/B1: 2.097  Sterimol/B2: 4.17204  Sterimol/B3: 6.48377
  Sterimol/B4: 7.78916  Sterimol/L: 22.071 
 
 Surface and Volume Properties
  Accessible surface: 789.408  Positive charged surface: 462.036  Negative charged surface: 327.372  Volume: 472.375
  Hydrophobic surface: 630.334  Hydrophilic surface: 159.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.