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CHEMDIV-ZINC02921186

 MMsINC code: MMs00891319
Type: Neutral
Formula: C22H25N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)N1CCCC1
InChI:   InChI=1/C22H25N3O5S/c26-21(23-20-9-2-1-8-19(20)22(27)24-10-3-4-11-24)17-6-5-7-18(16-17)31(28,29)25-12-14-30-15-13-25/h1-2,5-9,16H,3-4,10-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -4.15243  SlogP: 2.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337809  Sterimol/B1: 2.86532  Sterimol/B2: 3.7226  Sterimol/B3: 4.07818
  Sterimol/B4: 8.50514  Sterimol/L: 19.2746 
 
 Surface and Volume Properties
  Accessible surface: 699.138  Positive charged surface: 467.111  Negative charged surface: 232.027  Volume: 400
  Hydrophobic surface: 577.607  Hydrophilic surface: 121.531
 
 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.