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CHEMDIV-ZINC00543286

 MMsINC code: MMs00855073
Type: Neutral
Formula: C20H18N3S+
SMILES:   s1cccc1C1n2c([nH+]c3c2cccc3)-c2c(N1CC)cccc2
InChI:   InChI=1/C20H17N3S/c1-2-22-16-10-5-3-8-14(16)19-21-15-9-4-6-11-17(15)23(19)20(22)18-12-7-13-24-18/h3-13,20H,2H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -6.21862  SlogP: 4.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282855  Sterimol/B1: 2.24509  Sterimol/B2: 3.5754  Sterimol/B3: 7.98242
  Sterimol/B4: 8.02906  Sterimol/L: 13.7146 
 
 Surface and Volume Properties
  Accessible surface: 551.556  Positive charged surface: 319.947  Negative charged surface: 231.609  Volume: 323.75
  Hydrophobic surface: 491.214  Hydrophilic surface: 60.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00855074
CHEMDIV-ZINC00543286