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ENAMINE-ZINC03503135

 MMsINC code: MMs01477767
Type: Neutral
Formula: C19H24N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)N(C(C)C)C(C)C)=O
InChI:   InChI=1/C19H24N2O5S2/c1-13(2)21(14(3)4)17(22)12-26-19(23)15-8-5-6-9-16(15)20-28(24,25)18-10-7-11-27-18/h5-11,13-14,20H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.542 g/mol  logS: -4.76888  SlogP: 3.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106549  Sterimol/B1: 2.28916  Sterimol/B2: 4.57634  Sterimol/B3: 6.55736
  Sterimol/B4: 6.80481  Sterimol/L: 16.8547 
 
 Surface and Volume Properties
  Accessible surface: 663.843  Positive charged surface: 351.695  Negative charged surface: 312.148  Volume: 378.375
  Hydrophobic surface: 464.803  Hydrophilic surface: 199.04
 
 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.