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MMsINC code: MMs02972488

Type: Neutral
Formula: C₂₁H₁₇FN₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.952 kcal/mol

Physical Properties
Molecular Weight: 428.44 g/mol	logS: -5.38311	SlogP: 3.3579	Reactive groups: 0

Topological Properties
Globularity: 0.129424	Sterimol/B1: 3.2009	Sterimol/B2: 4.73111	Sterimol/B3: 4.95883
Sterimol/B4: 9.17622	Sterimol/L: 16.5917

Surface and Volume Properties
Accessible surface: 641.252	Positive charged surface: 333.223	Negative charged surface: 308.03	Volume: 367.125
Hydrophobic surface: 485.359	Hydrophilic surface: 155.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02972489
PUBCHEM-ZINC02979447