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MMsINC code: MMs02408310

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(O)c(N=Nc1c3c(ccc1)cccc3)cc2

InChI:

InChI=1/C20H14N2O4S/c23-20-16-8-4-10-19(27(24,25)26)15(16)11-12-18(20)22-21-17-9-3-6-13-5-1-2-7-14(13)17/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)=89.6789 kcal/mol

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

Topological Properties
Globularity: 0.0468556	Sterimol/B1: 2.4191	Sterimol/B2: 2.59837	Sterimol/B3: 4.78315
Sterimol/B4: 6.89693	Sterimol/L: 17.2432

Surface and Volume Properties
Accessible surface: 584.091	Positive charged surface: 240.014	Negative charged surface: 323.87	Volume: 328.25
Hydrophobic surface: 453.72	Hydrophilic surface: 130.371

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

search links for this molecule:

Parent related molecule:

MMs02408309
NCID-ZINC04803991