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PUBCHEM-ZINC02884118

 MMsINC code: MMs02953431
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(C)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C20H24N2O4S2/c1-27-19-8-4-3-7-18(19)21-20(23)15-26-16-9-11-17(12-10-16)28(24,25)22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -5.1208  SlogP: 3.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028789  Sterimol/B1: 2.5608  Sterimol/B2: 3.32279  Sterimol/B3: 4.59864
  Sterimol/B4: 7.80335  Sterimol/L: 20.7012 
 
 Surface and Volume Properties
  Accessible surface: 694.957  Positive charged surface: 416.199  Negative charged surface: 278.758  Volume: 380
  Hydrophobic surface: 560.117  Hydrophilic surface: 134.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.