MMsINC Database Search


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MMsINC code: MMs01571304

Type: Neutral
Formula: C₂₀H₁₄F₂N₄S

SMILES:

s1cccc1-c1nn(cc1\C=N\Nc1ccc(F)cc1F)-c1ccccc1

InChI:

InChI=1/C20H14F2N4S/c21-15-8-9-18(17(22)11-15)24-23-12-14-13-26(16-5-2-1-3-6-16)25-20(14)19-7-4-10-27-19/h1-13,24H/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5033 kcal/mol

Physical Properties
Molecular Weight: 380.422 g/mol	logS: -5.76851	SlogP: 5.325	Reactive groups: 0

Topological Properties
Globularity: 0.00708737	Sterimol/B1: 2.56824	Sterimol/B2: 2.64307	Sterimol/B3: 3.12431
Sterimol/B4: 12.0126	Sterimol/L: 16.8738

Surface and Volume Properties
Accessible surface: 630.543	Positive charged surface: 287.177	Negative charged surface: 343.366	Volume: 341.125
Hydrophobic surface: 562.465	Hydrophilic surface: 68.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.