MMsINC Database Search


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MMsINC code: MMs01281465

Type: Ionized
Formula: C₁₅H₁₂F₂NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(F)cc1F

InChI:

InChI=1/C15H13F2NO4S/c16-11-6-7-14(12(17)9-11)23(21,22)18-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,18H,8H2,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3834 kcal/mol

Physical Properties
Molecular Weight: 340.326 g/mol	logS: -3.89848	SlogP: 0.60427	Reactive groups: 0

Topological Properties
Globularity: 0.150368	Sterimol/B1: 2.35549	Sterimol/B2: 4.42211	Sterimol/B3: 4.50697
Sterimol/B4: 5.42943	Sterimol/L: 14.6341

Surface and Volume Properties
Accessible surface: 508.721	Positive charged surface: 218.284	Negative charged surface: 290.437	Volume: 277.375
Hydrophobic surface: 380.852	Hydrophilic surface: 127.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01281464
ENAMINE-ZINC02659871