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ASINEX-ZINC03040223

MMsINC code: MMs00284068

Type: Ionized
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)([O-])CCc1cc[n+](cc1)CCOc1ccc(N)cc1
InChI:   InChI=1/C15H18N2O4S/c16-14-1-3-15(4-2-14)21-11-10-17-8-5-13(6-9-17)7-12-22(18,19)20/h1-6,8-9H,7,10-12,16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -1.68906  SlogP: 0.98937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034981  Sterimol/B1: 3.2177  Sterimol/B2: 3.63856  Sterimol/B3: 3.63868
  Sterimol/B4: 4.69813  Sterimol/L: 19.9022 
 
 Surface and Volume Properties
  Accessible surface: 585.899  Positive charged surface: 356.762  Negative charged surface: 229.137  Volume: 292.375
  Hydrophobic surface: 364.434  Hydrophilic surface: 221.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00284067
ASINEX-ZINC03040223