MMsINC Database Search


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MMsINC code: MMs02128274

Type: Neutral
Formula: C₁₃H₉F₃N₄S

SMILES:

S(C)c1nc(nc(N)c1C#N)-c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C13H9F3N4S/c1-21-12-9(6-17)10(18)19-11(20-12)7-2-4-8(5-3-7)13(14,15)16/h2-5H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.994 kcal/mol

Physical Properties
Molecular Weight: 310.303 g/mol	logS: -5.74568	SlogP: 3.64968	Reactive groups: 0

Topological Properties
Globularity: 0.012701	Sterimol/B1: 2.37609	Sterimol/B2: 2.49165	Sterimol/B3: 2.81469
Sterimol/B4: 8.47127	Sterimol/L: 14.9753

Surface and Volume Properties
Accessible surface: 494.694	Positive charged surface: 206.526	Negative charged surface: 282.493	Volume: 253.875
Hydrophobic surface: 196.096	Hydrophilic surface: 298.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.