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PUBCHEM-ZINC01141553

 MMsINC code: MMs02778046
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C22H23N3O4S/c26-22(24-16-19-7-4-13-23-15-19)17-29-20-8-10-21(11-9-20)30(27,28)25-14-12-18-5-2-1-3-6-18/h1-11,13,15,25H,12,14,16-17H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -3.78494  SlogP: 2.56417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044906  Sterimol/B1: 2.5539  Sterimol/B2: 3.51919  Sterimol/B3: 4.36766
  Sterimol/B4: 10.527  Sterimol/L: 18.7951 
 
 Surface and Volume Properties
  Accessible surface: 743.657  Positive charged surface: 448.024  Negative charged surface: 295.634  Volume: 394.75
  Hydrophobic surface: 581.305  Hydrophilic surface: 162.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.