MMsINC Database Search


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MMsINC code: MMs03031513

Type: Ionized
Formula: C₁₄H₉F₃NO₄S-

SMILES:

S(=O)(=O)(C(F)(F)F)c1ccc(Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H10F3NO4S/c15-14(16,17)23(21,22)10-7-5-9(6-8-10)18-12-4-2-1-3-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3732 kcal/mol

Physical Properties
Molecular Weight: 344.289 g/mol	logS: -4.51469	SlogP: 2.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0964301	Sterimol/B1: 3.27542	Sterimol/B2: 3.33901	Sterimol/B3: 3.93242
Sterimol/B4: 5.77155	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 499.972	Positive charged surface: 167.213	Negative charged surface: 332.759	Volume: 261.5
Hydrophobic surface: 259.819	Hydrophilic surface: 240.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03031512
PUBCHEM-ZINC03641809