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PUBCHEM-ZINC03165211

 MMsINC code: MMs03004071
Type: Neutral
Formula: C17H13N2S+
SMILES:   s1c2c([n+](C)c1-c1nc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C17H13N2S/c1-19-15-8-4-5-9-16(15)20-17(19)14-11-10-12-6-2-3-7-13(12)18-14/h2-11H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -5.18261  SlogP: 4.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334801  Sterimol/B1: 2.1223  Sterimol/B2: 2.30525  Sterimol/B3: 3.84693
  Sterimol/B4: 5.78294  Sterimol/L: 16.1273 
 
 Surface and Volume Properties
  Accessible surface: 491.544  Positive charged surface: 272.718  Negative charged surface: 213.702  Volume: 266
  Hydrophobic surface: 448.702  Hydrophilic surface: 42.842
 
 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.