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ENAMINE-ZINC03274474

 MMsINC code: MMs01344517
Type: Neutral
Formula: C26H28N4O4S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCCOC(=O)C2CCCCC2)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C26H28N4O4S/c27-24-23(35(32,33)19-12-5-2-6-13-19)22-25(29-21-15-8-7-14-20(21)28-22)30(24)16-9-17-34-26(31)18-10-3-1-4-11-18/h2,5-8,12-15,18H,1,3-4,9-11,16-17,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -7.00756  SlogP: 4.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486063  Sterimol/B1: 2.89323  Sterimol/B2: 3.16243  Sterimol/B3: 5.50214
  Sterimol/B4: 11.2277  Sterimol/L: 20.8867 
 
 Surface and Volume Properties
  Accessible surface: 793.435  Positive charged surface: 499.153  Negative charged surface: 294.281  Volume: 453.875
  Hydrophobic surface: 650.529  Hydrophilic surface: 142.906
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.