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ASINEX-ZINC05018622

MMsINC code: MMs00437371

Type: Ionized
Formula: C20H32N3O5S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC[NH+]1CCOCC1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H31N3O5S/c1-16-15-18(3-4-19(16)27-2)29(25,26)23-8-5-17(6-9-23)20(24)21-7-10-22-11-13-28-14-12-22/h3-4,15,17H,5-14H2,1-2H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.558 g/mol  logS: -2.1557  SlogP: -0.56438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101932  Sterimol/B1: 2.32835  Sterimol/B2: 4.66664  Sterimol/B3: 6.25431
  Sterimol/B4: 7.91161  Sterimol/L: 17.248 
 
 Surface and Volume Properties
  Accessible surface: 708.429  Positive charged surface: 556.27  Negative charged surface: 152.159  Volume: 406.125
  Hydrophobic surface: 566.806  Hydrophilic surface: 141.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs00437370
ASINEX-ZINC05018622