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CHEMDIV-ZINC00222357

 MMsINC code: MMs00843822
Type: Neutral
Formula: C18H14N3S2+
SMILES:   s1cccc1C1n2c3c([nH+]c2NC(=C1)c1sccc1)cccc3
InChI:   InChI=1/C18H13N3S2/c1-2-6-14-12(5-1)19-18-20-13(16-7-3-9-22-16)11-15(21(14)18)17-8-4-10-23-17/h1-11,15H,(H,19,20)/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -5.94175  SlogP: 4.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820259  Sterimol/B1: 2.9797  Sterimol/B2: 3.38728  Sterimol/B3: 4.02486
  Sterimol/B4: 8.75675  Sterimol/L: 15.0336 
 
 Surface and Volume Properties
  Accessible surface: 559.215  Positive charged surface: 288.973  Negative charged surface: 270.242  Volume: 308
  Hydrophobic surface: 485.515  Hydrophilic surface: 73.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00843823
CHEMDIV-ZINC00222357