MMsINC Database Search


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MMsINC code: MMs02138921

Type: Neutral
Formula: C₁₄H₉F₃N₂S

SMILES:

s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C14H9F3N2S/c15-14(16,17)13-9-11(12-7-4-8-20-12)19(18-13)10-5-2-1-3-6-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.452 kcal/mol

Physical Properties
Molecular Weight: 294.3 g/mol	logS: -4.76599	SlogP: 4.9311	Reactive groups: 0

Topological Properties
Globularity: 0.0720369	Sterimol/B1: 2.82008	Sterimol/B2: 3.09464	Sterimol/B3: 3.15835
Sterimol/B4: 8.17734	Sterimol/L: 12.5663

Surface and Volume Properties
Accessible surface: 467.324	Positive charged surface: 179.921	Negative charged surface: 287.403	Volume: 244
Hydrophobic surface: 346.205	Hydrophilic surface: 121.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.