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PUBCHEM-ZINC06383303

 MMsINC code: MMs03698755
Type: Neutral
Formula: C14H24N3OS+
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1[n+](cc[nH]1)C
InChI:   InChI=1/C14H23N3OS/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18)/p+1/t10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.432 g/mol  logS: -3.84256  SlogP: 2.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674684  Sterimol/B1: 2.25431  Sterimol/B2: 3.69098  Sterimol/B3: 4.54637
  Sterimol/B4: 5.19041  Sterimol/L: 16.4492 
 
 Surface and Volume Properties
  Accessible surface: 537.453  Positive charged surface: 429.9  Negative charged surface: 107.553  Volume: 284.375
  Hydrophobic surface: 339.089  Hydrophilic surface: 198.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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: no related molecules available.