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ENAMINE-ZINC03454875

 MMsINC code: MMs01453353
Type: Neutral
Formula: C25H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1N(Cc1cccc(OC)c1OC)C)cccc2)c1ccccc1C
InChI:   InChI=1/C25H26N4O4S/c1-17-10-5-8-15-22(17)34(30,31)28-24-25(27-20-13-7-6-12-19(20)26-24)29(2)16-18-11-9-14-21(32-3)23(18)33-4/h5-15H,16H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.573 g/mol  logS: -4.92498  SlogP: 4.65902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996817  Sterimol/B1: 2.38108  Sterimol/B2: 4.07916  Sterimol/B3: 4.91265
  Sterimol/B4: 10.6069  Sterimol/L: 17.9427 
 
 Surface and Volume Properties
  Accessible surface: 734.693  Positive charged surface: 478.297  Negative charged surface: 256.396  Volume: 440.375
  Hydrophobic surface: 639.246  Hydrophilic surface: 95.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.