MMsINC Database Search


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MMsINC code: MMs00965879

Type: Tautomer
Formula: C₂₀H₁₅F₂N₃S

SMILES:

S(Cc1ccccc1F)c1nc2c(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9415 kcal/mol

Physical Properties
Molecular Weight: 367.423 g/mol	logS: -6.18935	SlogP: 5.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0865087	Sterimol/B1: 2.40223	Sterimol/B2: 4.77619	Sterimol/B3: 5.26969
Sterimol/B4: 6.94049	Sterimol/L: 15.0778

Surface and Volume Properties
Accessible surface: 603.48	Positive charged surface: 339.06	Negative charged surface: 264.42	Volume: 332.5
Hydrophobic surface: 532.451	Hydrophilic surface: 71.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs00965878
CHEMDIV-ZINC04914573