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ASINEX-ZINC04497849

MMsINC code: MMs00343172

Type: Ionized
Formula: C16H26N3O4S+
SMILES:   S(=O)(=O)(NCCC)c1ccc(OCC(=O)N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C16H25N3O4S/c1-3-8-17-24(21,22)15-6-4-14(5-7-15)23-13-16(20)19-11-9-18(2)10-12-19/h4-7,17H,3,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.467 g/mol  logS: -1.89114  SlogP: -0.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587966  Sterimol/B1: 2.10179  Sterimol/B2: 3.28083  Sterimol/B3: 5.4028
  Sterimol/B4: 7.38588  Sterimol/L: 19.2154 
 
 Surface and Volume Properties
  Accessible surface: 647.362  Positive charged surface: 465.493  Negative charged surface: 181.869  Volume: 338.25
  Hydrophobic surface: 447.719  Hydrophilic surface: 199.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs00343171
ASINEX-ZINC04497849