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ENAMINE-ZINC04864787

 MMsINC code: MMs01559409
Type: Neutral
Formula: C20H16N3S+
SMILES:   s1cccc1C1=Nc2[nH+]c3c(n2C(C1)c1ccccc1)cccc3
InChI:   InChI=1/C20H15N3S/c1-2-7-14(8-3-1)18-13-16(19-11-6-12-24-19)22-20-21-15-9-4-5-10-17(15)23(18)20/h1-12,18H,13H2/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -6.10481  SlogP: 4.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154693  Sterimol/B1: 2.56854  Sterimol/B2: 3.1179  Sterimol/B3: 5.33499
  Sterimol/B4: 9.0154  Sterimol/L: 15.4296 
 
 Surface and Volume Properties
  Accessible surface: 562.83  Positive charged surface: 310.117  Negative charged surface: 252.713  Volume: 317.375
  Hydrophobic surface: 506.972  Hydrophilic surface: 55.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01559410
ENAMINE-ZINC04864787