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MMsINC code: MMs02552128

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂S

SMILES:

s1c(C(O)=O)c(nc1NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2O2S/c1-7(8-5-3-2-4-6-8)17-12-18-10(13(14,15)16)9(21-12)11(19)20/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8385 kcal/mol

Physical Properties
Molecular Weight: 316.303 g/mol	logS: -4.07961	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0733277	Sterimol/B1: 2.15776	Sterimol/B2: 3.04531	Sterimol/B3: 5.0969
Sterimol/B4: 5.87293	Sterimol/L: 14.9994

Surface and Volume Properties
Accessible surface: 503.082	Positive charged surface: 225.611	Negative charged surface: 277.471	Volume: 253.375
Hydrophobic surface: 265.712	Hydrophilic surface: 237.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02552129
OAKWOOD-ZINC04294493