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MMsINC code: MMs02382144

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1c3c(ccc1O)cccc3)ccc2

InChI:

InChI=1/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)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)=87.2983 kcal/mol

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

Topological Properties
Globularity: 0.0680693	Sterimol/B1: 2.849	Sterimol/B2: 4.2484	Sterimol/B3: 5.2166
Sterimol/B4: 6.15956	Sterimol/L: 17.0491

Surface and Volume Properties
Accessible surface: 589.004	Positive charged surface: 234.816	Negative charged surface: 333.856	Volume: 327.625
Hydrophobic surface: 441.619	Hydrophilic surface: 147.385

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:

MMs02382143
NCID-ZINC03954010