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CHEMDIV-ZINC04921839

 MMsINC code: MMs00967894
Type: Neutral
Formula: C19H18N3S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C19H17N3S/c1-13-6-9-15(10-7-13)20-19-18(16-11-8-14(2)23-16)21-17-5-3-4-12-22(17)19/h3-12,20H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.32795  SlogP: 4.88864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733757  Sterimol/B1: 2.78579  Sterimol/B2: 3.03985  Sterimol/B3: 4.17063
  Sterimol/B4: 9.42926  Sterimol/L: 15.2977 
 
 Surface and Volume Properties
  Accessible surface: 582.174  Positive charged surface: 349.194  Negative charged surface: 232.98  Volume: 320.75
  Hydrophobic surface: 529.375  Hydrophilic surface: 52.799
 
 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


MMs00967895
CHEMDIV-ZINC04921839