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PUBCHEM-ZINC01466256

 MMsINC code: MMs02809905
Type: Neutral
Formula: C18H17N2S+
SMILES:   s1cc([n+](CC=C)c1Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H16N2S/c1-2-13-20-17(15-9-5-3-6-10-15)14-21-18(20)19-16-11-7-4-8-12-16/h2-12,14H,1,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -5.2376  SlogP: 4.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053635  Sterimol/B1: 2.097  Sterimol/B2: 2.62099  Sterimol/B3: 4.03787
  Sterimol/B4: 7.85817  Sterimol/L: 16.3486 
 
 Surface and Volume Properties
  Accessible surface: 533.741  Positive charged surface: 286.976  Negative charged surface: 246.765  Volume: 293.375
  Hydrophobic surface: 464.074  Hydrophilic surface: 69.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.