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MMsINC code: MMs03194825

Type: Ionized
Formula: C₂₀H₁₄FN₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15FN2O5S/c21-16-9-2-4-11-18(16)23-29(27,28)14-7-5-6-13(12-14)19(24)22-17-10-3-1-8-15(17)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0206 kcal/mol

Physical Properties
Molecular Weight: 413.405 g/mol	logS: -5.54154	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.155884	Sterimol/B1: 4.0895	Sterimol/B2: 4.42401	Sterimol/B3: 5.27185
Sterimol/B4: 6.5265	Sterimol/L: 15.2949

Surface and Volume Properties
Accessible surface: 608.16	Positive charged surface: 274.818	Negative charged surface: 333.342	Volume: 352
Hydrophobic surface: 422.363	Hydrophilic surface: 185.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03194824
PUBCHEM-ZINC05060055