MMsINC Database Search


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MMsINC code: MMs02142918

Type: Neutral
Formula: C₁₁H₈F₃N₃OS

SMILES:

s1cccc1NC(=O)Nc1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C11H8F3N3OS/c12-11(13,14)7-3-4-8(15-6-7)16-10(18)17-9-2-1-5-19-9/h1-6H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.56 kcal/mol

Physical Properties
Molecular Weight: 287.265 g/mol	logS: -3.32673	SlogP: 4.1174	Reactive groups: 0

Topological Properties
Globularity: 0.00666496	Sterimol/B1: 2.30109	Sterimol/B2: 2.81588	Sterimol/B3: 3.62764
Sterimol/B4: 4.55909	Sterimol/L: 15.7629

Surface and Volume Properties
Accessible surface: 467.904	Positive charged surface: 212.022	Negative charged surface: 255.882	Volume: 224.125
Hydrophobic surface: 285.63	Hydrophilic surface: 182.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.