MMsINC Database Search


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MMsINC code: MMs02154860

Type: Neutral
Formula: C₁₆H₁₁F₃N₄OS

SMILES:

s1cc(nc1-c1ccc(cc1)C(F)(F)F)NC(=O)Nc1cccnc1

InChI:

InChI=1/C16H11F3N4OS/c17-16(18,19)11-5-3-10(4-6-11)14-22-13(9-25-14)23-15(24)21-12-2-1-7-20-8-12/h1-9H,(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3642 kcal/mol

Physical Properties
Molecular Weight: 364.351 g/mol	logS: -4.91701	SlogP: 5.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0123452	Sterimol/B1: 2.15361	Sterimol/B2: 2.57771	Sterimol/B3: 3.25379
Sterimol/B4: 8.73124	Sterimol/L: 16.3927

Surface and Volume Properties
Accessible surface: 571.432	Positive charged surface: 283.715	Negative charged surface: 287.717	Volume: 297.5
Hydrophobic surface: 369.643	Hydrophilic surface: 201.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.