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ASINEX-ZINC04967245

 MMsINC code: MMs00416081
Type: Neutral
Formula: C19H17F4N4S+
SMILES:   s1cc(nc1N1CCN(CC1)c1[nH+]cc(cc1)C(F)(F)F)-c1ccc(F)cc1
InChI:   InChI=1/C19H16F4N4S/c20-15-4-1-13(2-5-15)16-12-28-18(25-16)27-9-7-26(8-10-27)17-6-3-14(11-24-17)19(21,22)23/h1-6,11-12H,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.431 g/mol  logS: -5.42969  SlogP: 4.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235769  Sterimol/B1: 2.53777  Sterimol/B2: 3.40636  Sterimol/B3: 3.63116
  Sterimol/B4: 6.44799  Sterimol/L: 19.8448 
 
 Surface and Volume Properties
  Accessible surface: 632.175  Positive charged surface: 338.528  Negative charged surface: 293.647  Volume: 347.875
  Hydrophobic surface: 455.665  Hydrophilic surface: 176.51
 
 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


MMs00416082
ASINEX-ZINC04967245