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PUBCHEM-ZINC00404873

 MMsINC code: MMs02676712
Type: Neutral
Formula: C17H16NS+
SMILES:   s1c2c([n+](CC=C)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C17H16NS/c1-2-12-18-15-10-6-7-11-16(15)19-17(18)13-14-8-4-3-5-9-14/h2-11H,1,12-13H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -4.07059  SlogP: 4.23197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150955  Sterimol/B1: 2.35035  Sterimol/B2: 3.20697  Sterimol/B3: 4.49846
  Sterimol/B4: 8.38974  Sterimol/L: 13.2356 
 
 Surface and Volume Properties
  Accessible surface: 490.392  Positive charged surface: 264.894  Negative charged surface: 225.498  Volume: 272
  Hydrophobic surface: 436.485  Hydrophilic surface: 53.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.