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CHEMDIV-ZINC04921878

 MMsINC code: MMs00967906
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H19N3S/c1-13-4-7-16(8-5-13)21-20-19(17-9-6-15(3)24-17)22-18-12-14(2)10-11-23(18)20/h4-12,21H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.65835  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614814  Sterimol/B1: 2.35181  Sterimol/B2: 2.89021  Sterimol/B3: 4.21396
  Sterimol/B4: 11.2915  Sterimol/L: 15.1402 
 
 Surface and Volume Properties
  Accessible surface: 612.97  Positive charged surface: 380.171  Negative charged surface: 232.799  Volume: 334.75
  Hydrophobic surface: 554.971  Hydrophilic surface: 57.999
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00967907
CHEMDIV-ZINC04921878