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ASINEX-ZINC03683959

 MMsINC code: MMs00289961
Type: Ionized
Formula: C15H24NOS+
SMILES:   S(CCCC[NH+]1CCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C15H23NOS/c17-14-6-8-15(9-7-14)18-13-5-4-12-16-10-2-1-3-11-16/h6-9,17H,1-5,10-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.429 g/mol  logS: -3.07552  SlogP: 2.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505465  Sterimol/B1: 2.35858  Sterimol/B2: 3.90189  Sterimol/B3: 4.17978
  Sterimol/B4: 4.63438  Sterimol/L: 17.7157 
 
 Surface and Volume Properties
  Accessible surface: 550.279  Positive charged surface: 401.501  Negative charged surface: 148.778  Volume: 281.5
  Hydrophobic surface: 447.554  Hydrophilic surface: 102.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00289960
ASINEX-ZINC03683959