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ASINEX-ZINC00821256

 MMsINC code: MMs00181139
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)c1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O4S/c1-16-8-10-19(11-9-16)27(24,25)22(15-20(23)21-12-3-4-13-21)17-6-5-7-18(14-17)26-2/h5-11,14H,3-4,12-13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.26556  SlogP: 2.82132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910709  Sterimol/B1: 2.29241  Sterimol/B2: 3.90082  Sterimol/B3: 5.63162
  Sterimol/B4: 9.38774  Sterimol/L: 15.6926 
 
 Surface and Volume Properties
  Accessible surface: 653.944  Positive charged surface: 424.936  Negative charged surface: 229.007  Volume: 363.25
  Hydrophobic surface: 572.47  Hydrophilic surface: 81.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.