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ASINEX-ZINC00933238

 MMsINC code: MMs00225778
Type: Neutral
Formula: C18H24N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC1OCCC1
InChI:   InChI=1/C18H24N2O5S3/c1-19(2)27(21,22)17-7-9-18(10-8-17)28(23,24)20(13-15-5-3-11-25-15)14-16-6-4-12-26-16/h4,6-10,12,15H,3,5,11,13-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.597 g/mol  logS: -3.48159  SlogP: 2.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635837  Sterimol/B1: 3.39507  Sterimol/B2: 3.88875  Sterimol/B3: 4.57063
  Sterimol/B4: 8.6672  Sterimol/L: 17.5109 
 
 Surface and Volume Properties
  Accessible surface: 641.209  Positive charged surface: 391.464  Negative charged surface: 249.745  Volume: 385.375
  Hydrophobic surface: 535.983  Hydrophilic surface: 105.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.