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MAYBRIDGE-ZINC00152203

 MMsINC code: MMs02142009
Type: Neutral
Formula: C18H16N3S+
SMILES:   s1c(ccc1-c1[nH+]c2n(c1)C=CC(=C2)CC)-c1ncccc1
InChI:   InChI=1/C18H15N3S/c1-2-13-8-10-21-12-15(20-18(21)11-13)17-7-6-16(22-17)14-5-3-4-9-19-14/h3-12H,2H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -4.56052  SlogP: 4.3704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938244  Sterimol/B1: 2.28132  Sterimol/B2: 3.59339  Sterimol/B3: 3.86489
  Sterimol/B4: 4.66187  Sterimol/L: 19.8085 
 
 Surface and Volume Properties
  Accessible surface: 566.682  Positive charged surface: 375.504  Negative charged surface: 191.177  Volume: 302
  Hydrophobic surface: 456.325  Hydrophilic surface: 110.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02142010
MAYBRIDGE-ZINC00152203