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MMsINC code: MMs00191011

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.038 kcal/mol

Physical Properties
Molecular Weight: 414.413 g/mol	logS: -5.28109	SlogP: 3.577	Reactive groups: 0

Topological Properties
Globularity: 0.0872861	Sterimol/B1: 2.4488	Sterimol/B2: 4.06411	Sterimol/B3: 4.87294
Sterimol/B4: 7.28969	Sterimol/L: 17.9495

Surface and Volume Properties
Accessible surface: 636.112	Positive charged surface: 311.606	Negative charged surface: 324.506	Volume: 347.75
Hydrophobic surface: 422.459	Hydrophilic surface: 213.653

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00191012
ASINEX-ZINC00847735