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ASINEX-ZINC05060813

MMsINC code: MMs00441120

Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)CC)c1ccc(OCC)cc1
InChI:   InChI=1/C18H27N3O5S/c1-3-21(13-17(22)20-11-9-14(10-12-20)18(19)23)27(24,25)16-7-5-15(6-8-16)26-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H2,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.65724  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067969  Sterimol/B1: 2.39248  Sterimol/B2: 3.3501  Sterimol/B3: 6.26406
  Sterimol/B4: 6.48946  Sterimol/L: 19.5972 
 
 Surface and Volume Properties
  Accessible surface: 657.495  Positive charged surface: 442.215  Negative charged surface: 215.28  Volume: 365.5
  Hydrophobic surface: 433.322  Hydrophilic surface: 224.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.