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PUBCHEM-ZINC02874932

 MMsINC code: MMs02950163
Type: Neutral
Formula: C15H21N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)N(CCC)CCC)cccc2
InChI:   InChI=1/C15H21N2OS/c1-3-9-16(10-4-2)15(18)11-17-12-19-14-8-6-5-7-13(14)17/h5-8,12H,3-4,9-11H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.412 g/mol  logS: -3.06415  SlogP: 3.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128041  Sterimol/B1: 2.2985  Sterimol/B2: 2.93032  Sterimol/B3: 5.16018
  Sterimol/B4: 8.91208  Sterimol/L: 13.354 
 
 Surface and Volume Properties
  Accessible surface: 531.141  Positive charged surface: 345  Negative charged surface: 186.141  Volume: 282.5
  Hydrophobic surface: 440.705  Hydrophilic surface: 90.436
 
 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.