MMsINC Database Search


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MMsINC code: MMs00965878

Type: Neutral
Formula: C₂₀H₁₆F₂N₃S+

SMILES:

S(Cc1ccccc1F)c1[nH+]c2c(n1Cc1cc(F)ccc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5908 kcal/mol

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

Topological Properties
Globularity: 0.0939594	Sterimol/B1: 3.90277	Sterimol/B2: 4.41668	Sterimol/B3: 5.12073
Sterimol/B4: 5.87014	Sterimol/L: 15.7266

Surface and Volume Properties
Accessible surface: 577.713	Positive charged surface: 334.619	Negative charged surface: 243.094	Volume: 336
Hydrophobic surface: 467.996	Hydrophilic surface: 109.717

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

MMs00965879
CHEMDIV-ZINC04914573