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PUBCHEM-ZINC04238052

 MMsINC code: MMs03105762
Type: Ionized
Formula: C15H24N3OS+
SMILES:   s1ccnc1C[NH+]1CC2(CCC1)CCN(CC2)C(=O)C
InChI:   InChI=1/C15H23N3OS/c1-13(19)18-8-4-15(5-9-18)3-2-7-17(12-15)11-14-16-6-10-20-14/h6,10H,2-5,7-9,11-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -1.06298  SlogP: 1.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124414  Sterimol/B1: 3.09752  Sterimol/B2: 3.33292  Sterimol/B3: 4.47934
  Sterimol/B4: 5.32488  Sterimol/L: 16.2683 
 
 Surface and Volume Properties
  Accessible surface: 525.365  Positive charged surface: 379.397  Negative charged surface: 145.968  Volume: 295.125
  Hydrophobic surface: 465.236  Hydrophilic surface: 60.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03105761
PUBCHEM-ZINC04238052