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ENAMINE-ZINC03445257

MMsINC code: MMs01446927

Type: Neutral
Formula: C17H28N3O3S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C[NH+](C)C2CCCCC2)cc1
InChI:   InChI=1/C17H27N3O3S/c1-19(2)24(22,23)16-11-9-14(10-12-16)18-17(21)13-20(3)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.495 g/mol  logS: -2.84517  SlogP: 0.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671161  Sterimol/B1: 2.3426  Sterimol/B2: 3.40275  Sterimol/B3: 4.22318
  Sterimol/B4: 7.64501  Sterimol/L: 16.6302 
 
 Surface and Volume Properties
  Accessible surface: 621.383  Positive charged surface: 469.473  Negative charged surface: 151.91  Volume: 348.125
  Hydrophobic surface: 496.522  Hydrophilic surface: 124.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01446928
ENAMINE-ZINC03445257