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PUBCHEM-ZINC04647565

 MMsINC code: MMs03145442
Type: Ionized
Formula: C24H28N3O5S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc
1
InChI:   InChI=1/C24H27N3O5S2/c1-31-20-9-7-19(8-10-20)26-34(29,30)21-5-2-4-18(16-21)24(28)25-17-22(23-6-3-15-33-23)27-11-13-32-14-12-27/h2-10,15-16,22,26H,11-14,17H2,1H3,(H,25,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.636 g/mol  logS: -4.98278  SlogP: 2.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731625  Sterimol/B1: 3.87605  Sterimol/B2: 3.91343  Sterimol/B3: 4.17036
  Sterimol/B4: 7.94741  Sterimol/L: 18.6866 
 
 Surface and Volume Properties
  Accessible surface: 761.643  Positive charged surface: 508.455  Negative charged surface: 253.188  Volume: 458.625
  Hydrophobic surface: 624.585  Hydrophilic surface: 137.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03145441
PUBCHEM-ZINC04647565