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ENAMINE-ZINC03347801

 MMsINC code: MMs01387489
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)CNc2ccccc2C(=O)NCc2occc2)cc1
InChI:   InChI=1/C22H24N4O5S/c1-26(2)32(29,30)18-11-9-16(10-12-18)25-21(27)15-23-20-8-4-3-7-19(20)22(28)24-14-17-6-5-13-31-17/h3-13,23H,14-15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.75693  SlogP: 2.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266877  Sterimol/B1: 3.52876  Sterimol/B2: 4.15498  Sterimol/B3: 5.1707
  Sterimol/B4: 7.23066  Sterimol/L: 21.8576 
 
 Surface and Volume Properties
  Accessible surface: 762.517  Positive charged surface: 464.332  Negative charged surface: 298.184  Volume: 411.25
  Hydrophobic surface: 602.105  Hydrophilic surface: 160.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.