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CHEMDIV-ZINC04126257

 MMsINC code: MMs00928335
Type: Neutral
Formula: C18H16N3S+
SMILES:   s1cc(cc1)-c1[nH+]c2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C18H15N3S/c1-13-5-7-15(8-6-13)19-18-17(14-9-11-22-12-14)20-16-4-2-3-10-21(16)18/h2-12,19H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.04576  SlogP: 4.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715415  Sterimol/B1: 2.89217  Sterimol/B2: 4.20541  Sterimol/B3: 5.59498
  Sterimol/B4: 7.3222  Sterimol/L: 14.9006 
 
 Surface and Volume Properties
  Accessible surface: 547.339  Positive charged surface: 303.393  Negative charged surface: 243.946  Volume: 300.875
  Hydrophobic surface: 488.271  Hydrophilic surface: 59.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00928336
CHEMDIV-ZINC04126257