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CHEMBLOCK-ZINC01444395

 MMsINC code: MMs00527843
Type: Neutral
Formula: C18H13F3N3S+
SMILES:   s1cc(nc1)-c1[nH+]c2c(n1Cc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C18H12F3N3S/c19-18(20,21)13-5-3-4-12(8-13)9-24-16-7-2-1-6-14(16)23-17(24)15-10-25-11-22-15/h1-8,10-11H,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.383 g/mol  logS: -6.02274  SlogP: 5.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138942  Sterimol/B1: 3.06153  Sterimol/B2: 4.23779  Sterimol/B3: 4.72461
  Sterimol/B4: 6.45808  Sterimol/L: 14.2338 
 
 Surface and Volume Properties
  Accessible surface: 533.868  Positive charged surface: 255.921  Negative charged surface: 277.947  Volume: 310.375
  Hydrophobic surface: 376.709  Hydrophilic surface: 157.159
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00527844
CHEMBLOCK-ZINC01444395