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ASINEX-ZINC06680940

 MMsINC code: MMs00444638
Type: Neutral
Formula: C19H24N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C19H24N2O4S2/c1-3-25-16-8-6-15(7-9-16)20-19(22)18-11-17(13-26-18)27(23,24)21-10-4-5-14(2)12-21/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -4.40861  SlogP: 3.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362493  Sterimol/B1: 3.53234  Sterimol/B2: 4.0052  Sterimol/B3: 4.22056
  Sterimol/B4: 6.98923  Sterimol/L: 20.6305 
 
 Surface and Volume Properties
  Accessible surface: 679.488  Positive charged surface: 404.807  Negative charged surface: 274.682  Volume: 365.25
  Hydrophobic surface: 531.404  Hydrophilic surface: 148.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.