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ENAMINE-ZINC01156815

 MMsINC code: MMs01238662
Type: Neutral
Formula: C24H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCc1cc(OC)c(OC)cc1)cccc2)c1ccccc1
InChI:   InChI=1/C24H24N4O4S/c1-31-21-13-12-17(16-22(21)32-2)14-15-25-23-24(27-20-11-7-6-10-19(20)26-23)28-33(29,30)18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.546 g/mol  logS: -4.69503  SlogP: 4.10237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099458  Sterimol/B1: 4.1012  Sterimol/B2: 5.92737  Sterimol/B3: 5.96215
  Sterimol/B4: 6.54772  Sterimol/L: 19.4551 
 
 Surface and Volume Properties
  Accessible surface: 758.13  Positive charged surface: 486.679  Negative charged surface: 271.452  Volume: 423.875
  Hydrophobic surface: 614.599  Hydrophilic surface: 143.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.