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MMsINC code: MMs02965836

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C20H16N2O5S/c23-19(21-18-12-5-4-11-17(18)20(24)25)14-7-6-10-16(13-14)28(26,27)22-15-8-2-1-3-9-15/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)=84.5645 kcal/mol

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

Topological Properties
Globularity: 0.0864316	Sterimol/B1: 2.57	Sterimol/B2: 4.76099	Sterimol/B3: 5.05978
Sterimol/B4: 7.2152	Sterimol/L: 17.0134

Surface and Volume Properties
Accessible surface: 622.495	Positive charged surface: 326.365	Negative charged surface: 296.129	Volume: 343.375
Hydrophobic surface: 427.744	Hydrophilic surface: 194.751

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

MMs02965837
PUBCHEM-ZINC02952629