MMsINC Database Search


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MMsINC code: MMs01446824

Type: Neutral
Formula: C₁₆H₁₁F₃N₂OS

SMILES:

S(C)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F3N2OS/c1-23-15-20-13-8-3-2-7-12(13)14(22)21(15)11-6-4-5-10(9-11)16(17,18)19/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7314 kcal/mol

Physical Properties
Molecular Weight: 336.337 g/mol	logS: -6.01371	SlogP: 5.0278	Reactive groups: 0

Topological Properties
Globularity: 0.123597	Sterimol/B1: 2.45521	Sterimol/B2: 3.88139	Sterimol/B3: 4.49902
Sterimol/B4: 8.47886	Sterimol/L: 14.7863

Surface and Volume Properties
Accessible surface: 520.976	Positive charged surface: 232.273	Negative charged surface: 288.703	Volume: 279.5
Hydrophobic surface: 354.215	Hydrophilic surface: 166.761

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.