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CHEMBLOCK-ZINC00099128

 MMsINC code: MMs00497466
Type: Neutral
Formula: C19H17N2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1Cc1cc(ccc1)C)cccc2
InChI:   InChI=1/C19H16N2S/c1-14-6-4-7-15(12-14)13-21-17-9-3-2-8-16(17)20-19(21)18-10-5-11-22-18/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -6.22423  SlogP: 4.80702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208702  Sterimol/B1: 2.27372  Sterimol/B2: 2.40572  Sterimol/B3: 5.25232
  Sterimol/B4: 9.71599  Sterimol/L: 13.2343 
 
 Surface and Volume Properties
  Accessible surface: 535.257  Positive charged surface: 316.386  Negative charged surface: 218.871  Volume: 307.375
  Hydrophobic surface: 490.544  Hydrophilic surface: 44.713
 
 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


MMs00497467
CHEMBLOCK-ZINC00099128