MMsINC Database Search


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MMsINC code: MMs00003766

Type: Neutral
Formula: C₈H₆F₃NS

SMILES:

S=C(N)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9426 kcal/mol

Physical Properties
Molecular Weight: 205.203 g/mol	logS: -3.74694	SlogP: 2.6511	Reactive groups: 0

Topological Properties
Globularity: 0.0396568	Sterimol/B1: 2.74145	Sterimol/B2: 2.79671	Sterimol/B3: 3.29087
Sterimol/B4: 4.96923	Sterimol/L: 10.8805

Surface and Volume Properties
Accessible surface: 359.868	Positive charged surface: 120.474	Negative charged surface: 239.394	Volume: 162
Hydrophobic surface: 126.16	Hydrophilic surface: 233.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.