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MMsINC code: MMs02162073

Type: Tautomer
Formula: C₁₆H₁₂F₃NO₄S

SMILES:

s1c(cc(N/C(/O)=C\C(=O)C(F)(F)F)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-8,20,22H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6554 kcal/mol

Physical Properties
Molecular Weight: 371.335 g/mol	logS: -5.41512	SlogP: 4.5643	Reactive groups: 1

Topological Properties
Globularity: 0.00932048	Sterimol/B1: 2.52512	Sterimol/B2: 2.5983	Sterimol/B3: 2.62238
Sterimol/B4: 9.69384	Sterimol/L: 16.3255

Surface and Volume Properties
Accessible surface: 572.325	Positive charged surface: 273.839	Negative charged surface: 298.486	Volume: 297.125
Hydrophobic surface: 375.669	Hydrophilic surface: 196.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02162069
MAYBRIDGE-ZINC03179899