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CHEMBRIDGE-ZINC00245380

 MMsINC code: MMs00598003
Type: Neutral
Formula: C19H15N2S+
SMILES:   s1cccc1-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H14N2S/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)21-19(20-17)16-12-7-13-22-16/h1-13H,(H,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -7.06328  SlogP: 4.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678231  Sterimol/B1: 2.66191  Sterimol/B2: 2.97893  Sterimol/B3: 3.70217
  Sterimol/B4: 9.42322  Sterimol/L: 14.0096 
 
 Surface and Volume Properties
  Accessible surface: 550.448  Positive charged surface: 296.243  Negative charged surface: 254.204  Volume: 299.625
  Hydrophobic surface: 507.184  Hydrophilic surface: 43.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00598004
CHEMBRIDGE-ZINC00245380