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MMsINC code: MMs00882971

Type: Neutral
Formula: C₁₃H₁₃F₃N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)Cn2nc(cc2C)C(F)(F)F)cc1

InChI:

InChI=1/C13H13F3N4O3S/c1-8-6-11(13(14,15)16)19-20(8)7-12(21)18-9-2-4-10(5-3-9)24(17,22)23/h2-6H,7H2,1H3,(H,18,21)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2895 kcal/mol

Physical Properties
Molecular Weight: 362.332 g/mol	logS: -3.46083	SlogP: 2.07432	Reactive groups: 0

Topological Properties
Globularity: 0.0683331	Sterimol/B1: 2.21427	Sterimol/B2: 2.28136	Sterimol/B3: 5.22604
Sterimol/B4: 6.78185	Sterimol/L: 16.9824

Surface and Volume Properties
Accessible surface: 566.393	Positive charged surface: 261.949	Negative charged surface: 304.444	Volume: 279.75
Hydrophobic surface: 268.849	Hydrophilic surface: 297.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00882972
CHEMDIV-ZINC02503251