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MMsINC code: MMs02382143

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1c3c(ccc1O)cccc3)ccc2

InChI:

InChI=1/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)18/h1-12,23H,(H,24,25,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.708 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -6.72156	SlogP: 4.795	Reactive groups: 0

Topological Properties
Globularity: 0.00656949	Sterimol/B1: 2.69661	Sterimol/B2: 2.91905	Sterimol/B3: 4.74839
Sterimol/B4: 6.16024	Sterimol/L: 18.1645

Surface and Volume Properties
Accessible surface: 602.473	Positive charged surface: 265.903	Negative charged surface: 314.427	Volume: 328.875
Hydrophobic surface: 453.309	Hydrophilic surface: 149.164

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02382144
NCID-ZINC03954010