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MMsINC code: MMs02408449

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2N=Nc2c3c(ccc2O)cccc3)ccc1

InChI:

InChI=1/C20H14N2O4S/c23-17-12-11-13-5-1-2-8-15(13)20(17)22-21-16-9-3-6-14-7-4-10-18(19(14)16)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)=82.8287 kcal/mol

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

Topological Properties
Globularity: 0.0744146	Sterimol/B1: 2.81851	Sterimol/B2: 3.67437	Sterimol/B3: 4.32752
Sterimol/B4: 6.92158	Sterimol/L: 15.7845

Surface and Volume Properties
Accessible surface: 558.896	Positive charged surface: 243.379	Negative charged surface: 295.266	Volume: 326.875
Hydrophobic surface: 462.759	Hydrophilic surface: 96.137

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:

MMs02408448
NCID-ZINC04804156