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PUBCHEM-ZINC03726852

 MMsINC code: MMs03058835
Type: Ionized
Formula: C16H21N2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C16H20N2S/c1-13-4-2-5-14(12-13)16(15-6-3-11-19-15)18-9-7-17-8-10-18/h2-6,11-12,16-17H,7-10H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.424 g/mol  logS: -3.19621  SlogP: 1.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211992  Sterimol/B1: 2.45016  Sterimol/B2: 4.44236  Sterimol/B3: 5.79897
  Sterimol/B4: 7.56223  Sterimol/L: 12.994 
 
 Surface and Volume Properties
  Accessible surface: 515.007  Positive charged surface: 351.268  Negative charged surface: 163.739  Volume: 286.875
  Hydrophobic surface: 473.402  Hydrophilic surface: 41.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03058834
PUBCHEM-ZINC03726852