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PUBCHEM-ZINC05591564

 MMsINC code: MMs03316090
Type: Neutral
Formula: C14H19N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)CN(CC)CC)cccc2
InChI:   InChI=1/C14H19N2OS/c1-3-15(4-2)9-12(17)10-16-11-18-14-8-6-5-7-13(14)16/h5-8,11H,3-4,9-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -2.82327  SlogP: 2.3661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122128  Sterimol/B1: 2.2836  Sterimol/B2: 3.46771  Sterimol/B3: 5.50933
  Sterimol/B4: 5.83517  Sterimol/L: 13.4013 
 
 Surface and Volume Properties
  Accessible surface: 507.798  Positive charged surface: 333.685  Negative charged surface: 174.113  Volume: 264.875
  Hydrophobic surface: 421.146  Hydrophilic surface: 86.652
 
 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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Ions/Tautomers related molecules


MMs03316091
PUBCHEM-ZINC05591564