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ENAMINE-ZINC02620799

 MMsINC code: MMs01255212
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(NC(=O)CNC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C24H25N3O5S/c1-3-32-21-11-7-20(8-12-21)27-33(30,31)22-13-9-19(10-14-22)26-23(28)16-25-24(29)18-6-4-5-17(2)15-18/h4-15,27H,3,16H2,1-2H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -6.04079  SlogP: 3.56302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580997  Sterimol/B1: 2.24881  Sterimol/B2: 3.35308  Sterimol/B3: 5.29112
  Sterimol/B4: 11.4051  Sterimol/L: 19.8186 
 
 Surface and Volume Properties
  Accessible surface: 790.054  Positive charged surface: 465.198  Negative charged surface: 324.856  Volume: 430.375
  Hydrophobic surface: 584.738  Hydrophilic surface: 205.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.