MMsINC Database Search


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MMsINC code: MMs02162072

Type: Tautomer
Formula: C₁₆H₁₂F₃NO₄S

SMILES:

s1c(cc(NC(=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/h2-8,21H,1H3,(H,20,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6951 kcal/mol

Physical Properties
Molecular Weight: 371.335 g/mol	logS: -5.43344	SlogP: 4.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0136302	Sterimol/B1: 2.42438	Sterimol/B2: 2.45191	Sterimol/B3: 2.74146
Sterimol/B4: 11.8469	Sterimol/L: 14.7187

Surface and Volume Properties
Accessible surface: 569.044	Positive charged surface: 268.515	Negative charged surface: 300.529	Volume: 295.625
Hydrophobic surface: 380.951	Hydrophilic surface: 188.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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