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MMsINC code: MMs00236730

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccccc1F)c1ncc(cc1)-c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C21H18FN3S/c1-13-9-18-19(10-14(13)2)25-21(24-18)15-7-8-20(23-11-15)26-12-16-5-3-4-6-17(16)22/h3-11H,12H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9671 kcal/mol

Physical Properties
Molecular Weight: 364.468 g/mol	logS: -7.55109	SlogP: 5.35864	Reactive groups: 0

Topological Properties
Globularity: 0.021847	Sterimol/B1: 2.5241	Sterimol/B2: 3.49041	Sterimol/B3: 3.57246
Sterimol/B4: 6.28166	Sterimol/L: 21.4347

Surface and Volume Properties
Accessible surface: 652.065	Positive charged surface: 392.56	Negative charged surface: 259.505	Volume: 352.375
Hydrophobic surface: 538.314	Hydrophilic surface: 113.751

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

MMs00236731
ASINEX-ZINC01329603