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MMsINC code: MMs00965754

Type: Neutral
Formula: C₂₀H₁₆F₂N₃S+

SMILES:

S(Cc1ccc(F)cc1)c1[nH+]c2c(n1Cc1cc(F)ccc1)cncc2

InChI:

InChI=1/C20H15F2N3S/c21-16-6-4-14(5-7-16)13-26-20-24-18-8-9-23-11-19(18)25(20)12-15-2-1-3-17(22)10-15/h1-11H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1868 kcal/mol

Physical Properties
Molecular Weight: 368.431 g/mol	logS: -6.16496	SlogP: 5.002	Reactive groups: 0

Topological Properties
Globularity: 0.0918086	Sterimol/B1: 2.31168	Sterimol/B2: 3.77396	Sterimol/B3: 4.52089
Sterimol/B4: 8.38047	Sterimol/L: 16.1501

Surface and Volume Properties
Accessible surface: 573.217	Positive charged surface: 329.089	Negative charged surface: 244.128	Volume: 335.875
Hydrophobic surface: 461.616	Hydrophilic surface: 111.601

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

MMs00965755
CHEMDIV-ZINC04914250