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MMsINC code: MMs03547245

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

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)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9644 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -6.79308	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0149605	Sterimol/B1: 2.97736	Sterimol/B2: 3.47726	Sterimol/B3: 4.32447
Sterimol/B4: 4.84712	Sterimol/L: 18.4204

Surface and Volume Properties
Accessible surface: 567.51	Positive charged surface: 239.141	Negative charged surface: 308.56	Volume: 328.875
Hydrophobic surface: 458.04	Hydrophilic surface: 109.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs03547244
PUBCHEM-ZINC06118209