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MMsINC code: MMs00674471

Type: Neutral
Formula: C₂₂H₁₅FN₃S+

SMILES:

s1cccc1-c1[nH]c([nH+]c1-c1cc2c(nc1)cccc2)-c1ccccc1F

InChI:

InChI=1/C22H14FN3S/c23-17-8-3-2-7-16(17)22-25-20(21(26-22)19-10-5-11-27-19)15-12-14-6-1-4-9-18(14)24-13-15/h1-13H,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5157 kcal/mol

Physical Properties
Molecular Weight: 372.447 g/mol	logS: -7.9468	SlogP: 5.5786	Reactive groups: 0

Topological Properties
Globularity: 0.0520201	Sterimol/B1: 2.3884	Sterimol/B2: 3.98469	Sterimol/B3: 5.04428
Sterimol/B4: 7.94126	Sterimol/L: 17.4746

Surface and Volume Properties
Accessible surface: 614.192	Positive charged surface: 328.86	Negative charged surface: 281.421	Volume: 345.375
Hydrophobic surface: 553.509	Hydrophilic surface: 60.683

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: 0

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Ions/Tautomers related molecules

MMs00674472
CHEMBRIDGE-ZINC01156693