MMsINC Database Search


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MMsINC code: MMs00504136

Type: Neutral
Formula: C₁₅H₉F₃N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H9F3N2OS/c16-15(17,18)9-4-3-5-10(8-9)20-13(21)11-6-1-2-7-12(11)19-14(20)22/h1-8H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2087 kcal/mol

Physical Properties
Molecular Weight: 322.31 g/mol	logS: -6.01029	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.120009	Sterimol/B1: 2.73696	Sterimol/B2: 4.04625	Sterimol/B3: 4.38038
Sterimol/B4: 6.57638	Sterimol/L: 14.7626

Surface and Volume Properties
Accessible surface: 496.349	Positive charged surface: 206.971	Negative charged surface: 289.378	Volume: 259
Hydrophobic surface: 305.065	Hydrophilic surface: 191.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.