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MMsINC code: MMs00191012

Type: Ionized
Formula: C₂₀H₁₄FN₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H15FN2O5S/c21-15-7-9-16(10-8-15)23-29(27,28)18-6-2-3-13(12-18)19(24)22-17-5-1-4-14(11-17)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)=56.5342 kcal/mol

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

Topological Properties
Globularity: 0.0746455	Sterimol/B1: 3.30763	Sterimol/B2: 4.71737	Sterimol/B3: 4.79059
Sterimol/B4: 6.50199	Sterimol/L: 17.9762

Surface and Volume Properties
Accessible surface: 628.618	Positive charged surface: 277.465	Negative charged surface: 351.153	Volume: 352.375
Hydrophobic surface: 414.889	Hydrophilic surface: 213.729

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

search links for this molecule:

Parent related molecule:

MMs00191011
ASINEX-ZINC00847735