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MMsINC code: MMs02972489

Type: Ionized
Formula: C₂₁H₁₆FN₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1F)c1ccccc1

InChI:

InChI=1/C21H17FN2O5S/c22-17-11-5-7-13-19(17)24(30(28,29)15-8-2-1-3-9-15)14-20(25)23-18-12-6-4-10-16(18)21(26)27/h1-13H,14H2,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3601 kcal/mol

Physical Properties
Molecular Weight: 427.432 g/mol	logS: -5.64356	SlogP: 2.0232	Reactive groups: 0

Topological Properties
Globularity: 0.114841	Sterimol/B1: 2.48293	Sterimol/B2: 4.35884	Sterimol/B3: 4.56091
Sterimol/B4: 9.34289	Sterimol/L: 16.2479

Surface and Volume Properties
Accessible surface: 631.476	Positive charged surface: 298.909	Negative charged surface: 332.567	Volume: 369.5
Hydrophobic surface: 479.521	Hydrophilic surface: 151.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02972488
PUBCHEM-ZINC02979447