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PUBCHEM-ZINC01049648

 MMsINC code: MMs02760925
Type: Neutral
Formula: C22H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C22H25N3O5S/c1-16(26)17-8-7-9-18(14-17)25(31(2,29)30)15-21(27)23-20-11-4-3-10-19(20)22(28)24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -4.19966  SlogP: 2.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15257  Sterimol/B1: 2.24413  Sterimol/B2: 4.43452  Sterimol/B3: 6.22229
  Sterimol/B4: 10.8412  Sterimol/L: 17.4123 
 
 Surface and Volume Properties
  Accessible surface: 700.432  Positive charged surface: 422.859  Negative charged surface: 277.573  Volume: 403.25
  Hydrophobic surface: 560.644  Hydrophilic surface: 139.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.