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MMsINC code: MMs00015948

Type: Ionized
Formula: C₂₀H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c(N=Nc2c3c(ccc2O)cccc3)c2c1cccc2

InChI:

InChI=1/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2152 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -6.43113	SlogP: 4.7237	Reactive groups: 0

Topological Properties
Globularity: 0.0799817	Sterimol/B1: 2.097	Sterimol/B2: 3.18366	Sterimol/B3: 5.16807
Sterimol/B4: 6.8808	Sterimol/L: 15.9279

Surface and Volume Properties
Accessible surface: 584.877	Positive charged surface: 236.32	Negative charged surface: 327.859	Volume: 333.25
Hydrophobic surface: 418.666	Hydrophilic surface: 166.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00015947
ACROSORGANICS-ZINC03861473