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ENAMINE-ZINC03427933

 MMsINC code: MMs01435717
Type: Neutral
Formula: C24H23N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC=2N=C3N(C=C(C=C3)C)C(=O)C=2)cc1)c1ccc
(cc1)C
InChI:   InChI=1/C24H23N3O4S/c1-17-4-11-22(12-5-17)32(29,30)26(3)20-7-9-21(10-8-20)31-16-19-14-24(28)27-15-18(2)6-13-23(27)25-19/h4-15H,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -5.85965  SlogP: 3.79712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276265  Sterimol/B1: 2.21396  Sterimol/B2: 3.38329  Sterimol/B3: 4.28778
  Sterimol/B4: 9.04672  Sterimol/L: 21.2313 
 
 Surface and Volume Properties
  Accessible surface: 743.311  Positive charged surface: 428.454  Negative charged surface: 314.857  Volume: 415.375
  Hydrophobic surface: 621.785  Hydrophilic surface: 121.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.