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MMsINC code: MMs00192780

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2ccccc2)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H16N2O5S/c23-19(14-5-2-1-3-6-14)21-16-9-11-17(12-10-16)22-28(26,27)18-8-4-7-15(13-18)20(24)25/h1-13,22H,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.88 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -4.98611	SlogP: 3.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0920422	Sterimol/B1: 3.82843	Sterimol/B2: 3.95643	Sterimol/B3: 4.11382
Sterimol/B4: 5.91082	Sterimol/L: 18.2383

Surface and Volume Properties
Accessible surface: 633.661	Positive charged surface: 323.285	Negative charged surface: 310.376	Volume: 345.75
Hydrophobic surface: 417.56	Hydrophilic surface: 216.101

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

MMs00192781
ASINEX-ZINC00851583