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MMsINC code: MMs03176171

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)cccc2N=Nc1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C20H14N2O4S/c23-20-11-10-19(15-5-1-2-6-16(15)20)22-21-18-7-3-4-13-8-9-14(12-17(13)18)27(24,25)26/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)=92.1059 kcal/mol

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

Topological Properties
Globularity: 0.00734688	Sterimol/B1: 2.6823	Sterimol/B2: 2.9046	Sterimol/B3: 4.02329
Sterimol/B4: 7.43911	Sterimol/L: 16.3888

Surface and Volume Properties
Accessible surface: 606.196	Positive charged surface: 266.923	Negative charged surface: 317.131	Volume: 327.625
Hydrophobic surface: 442.45	Hydrophilic surface: 163.746

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

MMs03176172
PUBCHEM-ZINC04826565