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PUBCHEM-ZINC04061574

 MMsINC code: MMs03088844
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCc1cc2cc(n(c2cc1)C)C
InChI:   InChI=1/C22H25N3O3S/c1-16-13-19-14-17(5-10-21(19)24(16)2)15-23-22(26)18-6-8-20(9-7-18)29(27,28)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.26215  SlogP: 3.82682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580403  Sterimol/B1: 2.32552  Sterimol/B2: 3.1021  Sterimol/B3: 5.3177
  Sterimol/B4: 8.06588  Sterimol/L: 19.1879 
 
 Surface and Volume Properties
  Accessible surface: 710.261  Positive charged surface: 444.878  Negative charged surface: 259.819  Volume: 394.25
  Hydrophobic surface: 598.182  Hydrophilic surface: 112.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.