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MMsINC code: MMs03547244

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1N=Nc1ccc3c(cccc3)c1O)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-19-15-7-3-1-5-13(15)9-11-17(19)21-22-18-12-10-14-6-2-4-8-16(14)20(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)=93.7233 kcal/mol

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

Topological Properties
Globularity: 0.00518919	Sterimol/B1: 2.63139	Sterimol/B2: 3.15652	Sterimol/B3: 4.4859
Sterimol/B4: 5.00214	Sterimol/L: 18.4988

Surface and Volume Properties
Accessible surface: 593.074	Positive charged surface: 268.668	Negative charged surface: 302.264	Volume: 328.25
Hydrophobic surface: 456.997	Hydrophilic surface: 136.077

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

MMs03547245
PUBCHEM-ZINC06118209