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ENAMINE-ZINC06566763

 MMsINC code: MMs01675705
Type: Neutral
Formula: C19H17N4S+
SMILES:   s1cccc1/C(=N/Nc1ccccc1)/Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H16N4S/c1-2-7-14(8-3-1)22-23-17(18-11-6-12-24-18)13-19-20-15-9-4-5-10-16(15)21-19/h1-12,22H,13H2,(H,20,21)/p+1/b23-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -5.16888  SlogP: 4.10237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225251  Sterimol/B1: 3.25322  Sterimol/B2: 4.25981  Sterimol/B3: 4.88175
  Sterimol/B4: 8.74051  Sterimol/L: 14.3196 
 
 Surface and Volume Properties
  Accessible surface: 578.745  Positive charged surface: 325.078  Negative charged surface: 253.667  Volume: 325
  Hydrophobic surface: 512.702  Hydrophilic surface: 66.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01675706
ENAMINE-ZINC06566763