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MMsINC code: MMs02408315

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1c3c(ccc1)cccc3)c(O)cc2

InChI:

InChI=1/C20H14N2O4S/c23-19-11-8-14-12-15(27(24,25)26)9-10-17(14)20(19)22-21-18-7-3-5-13-4-1-2-6-16(13)18/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)=87.8728 kcal/mol

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

Topological Properties
Globularity: 0.0258564	Sterimol/B1: 2.87355	Sterimol/B2: 3.52349	Sterimol/B3: 4.6381
Sterimol/B4: 6.35342	Sterimol/L: 17.2008

Surface and Volume Properties
Accessible surface: 580.977	Positive charged surface: 224.857	Negative charged surface: 336.192	Volume: 329.5
Hydrophobic surface: 438.339	Hydrophilic surface: 142.638

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:

MMs02408314
NCID-ZINC04803994