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MMsINC code: MMs00965744

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccc(F)cc1)c1[nH+]c2c(n1Cc1ccc(cc1)C)cncc2

InChI:

InChI=1/C21H18FN3S/c1-15-2-4-16(5-3-15)13-25-20-12-23-11-10-19(20)24-21(25)26-14-17-6-8-18(22)9-7-17/h2-12H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3642 kcal/mol

Physical Properties
Molecular Weight: 364.468 g/mol	logS: -6.3439	SlogP: 5.17132	Reactive groups: 0

Topological Properties
Globularity: 0.111002	Sterimol/B1: 2.54621	Sterimol/B2: 2.56238	Sterimol/B3: 5.43084
Sterimol/B4: 9.83606	Sterimol/L: 16.105

Surface and Volume Properties
Accessible surface: 594.285	Positive charged surface: 368.275	Negative charged surface: 226.011	Volume: 354.25
Hydrophobic surface: 483.83	Hydrophilic surface: 110.455

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

MMs00965745
CHEMDIV-ZINC04914210