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MMsINC code: MMs01620627

Type: Tautomer
Formula: C₁₄H₁₀ClF₃N₄O₃S

SMILES:

Cl\C(=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)\C(=O)C(F)(F)F

InChI:

InChI=1/C14H10ClF3N4O3S/c15-11(12(23)14(16,17)18)8-21-9-2-4-10(5-3-9)26(24,25)22-13-19-6-1-7-20-13/h1-8,21H,(H,19,20,22)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0294 kcal/mol

Physical Properties
Molecular Weight: 406.772 g/mol	logS: -4.86552	SlogP: 3.4297	Reactive groups: 1

Topological Properties
Globularity: 0.0692425	Sterimol/B1: 2.54904	Sterimol/B2: 3.11395	Sterimol/B3: 4.74946
Sterimol/B4: 7.94109	Sterimol/L: 15.274

Surface and Volume Properties
Accessible surface: 565.829	Positive charged surface: 228.557	Negative charged surface: 337.272	Volume: 300.375
Hydrophobic surface: 306.298	Hydrophilic surface: 259.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01620626
ENAMINE-ZINC05533954