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CHEMBLOCK-ZINC00468719

 MMsINC code: MMs00504770
Type: Neutral
Formula: C19H17N2S+
SMILES:   S(Cc1c2c(ccc1)cccc2)Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H16N2S/c1-2-9-16-14(6-1)7-5-8-15(16)12-22-13-19-20-17-10-3-4-11-18(17)21-19/h1-11H,12-13H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -6.22323  SlogP: 5.1014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542924  Sterimol/B1: 2.61533  Sterimol/B2: 2.82223  Sterimol/B3: 4.30676
  Sterimol/B4: 7.22928  Sterimol/L: 17.0981 
 
 Surface and Volume Properties
  Accessible surface: 574.87  Positive charged surface: 343.493  Negative charged surface: 221.734  Volume: 306.75
  Hydrophobic surface: 464.654  Hydrophilic surface: 110.216
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00504771
CHEMBLOCK-ZINC00468719