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MMsINC code: MMs00922525

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S

SMILES:

S(=O)(=O)(NCc1ccccc1OC)c1cc2c(NC=C(C(O)=O)C2=O)cc1

InChI:

InChI=1/C18H16N2O6S/c1-26-16-5-3-2-4-11(16)9-20-27(24,25)12-6-7-15-13(8-12)17(21)14(10-19-15)18(22)23/h2-8,10,20H,9H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9873 kcal/mol

Physical Properties
Molecular Weight: 388.4 g/mol	logS: -3.56935	SlogP: 2.0168	Reactive groups: 1

Topological Properties
Globularity: 0.165577	Sterimol/B1: 2.35373	Sterimol/B2: 3.00031	Sterimol/B3: 6.89514
Sterimol/B4: 7.68817	Sterimol/L: 16.6935

Surface and Volume Properties
Accessible surface: 617.241	Positive charged surface: 359.996	Negative charged surface: 257.245	Volume: 328.625
Hydrophobic surface: 381.665	Hydrophilic surface: 235.576

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00922526
CHEMDIV-ZINC04004950