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PUBCHEM-ZINC03106418

 MMsINC code: MMs02994839
Type: Neutral
Formula: C15H21N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)N(CCCC)CC)cccc2
InChI:   InChI=1/C15H21N2OS/c1-3-5-10-16(4-2)15(18)11-17-12-19-14-9-7-6-8-13(14)17/h6-9,12H,3-5,10-11H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.412 g/mol  logS: -3.3776  SlogP: 3.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106749  Sterimol/B1: 2.12277  Sterimol/B2: 3.45591  Sterimol/B3: 3.97996
  Sterimol/B4: 8.51092  Sterimol/L: 13.8596 
 
 Surface and Volume Properties
  Accessible surface: 530.14  Positive charged surface: 345.069  Negative charged surface: 185.071  Volume: 283.375
  Hydrophobic surface: 441.648  Hydrophilic surface: 88.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.