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MMsINC code: MMs00965671

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2c(n1Cc1ccccc1F)cncc2

InChI:

InChI=1/C21H18FN3S/c1-15-6-8-16(9-7-15)14-26-21-24-19-10-11-23-12-20(19)25(21)13-17-4-2-3-5-18(17)22/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)=41.2628 kcal/mol

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

Topological Properties
Globularity: 0.0580307	Sterimol/B1: 3.78853	Sterimol/B2: 3.97532	Sterimol/B3: 5.25349
Sterimol/B4: 6.76228	Sterimol/L: 16.2843

Surface and Volume Properties
Accessible surface: 616.935	Positive charged surface: 385.932	Negative charged surface: 231.002	Volume: 351.875
Hydrophobic surface: 508.572	Hydrophilic surface: 108.363

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

MMs00965672
CHEMDIV-ZINC04913764