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MMsINC code: MMs00015947

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S

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)/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.753 kcal/mol

Physical Properties
Molecular Weight: 394.407 g/mol	logS: -6.35961	SlogP: 4.5006	Reactive groups: 0

Topological Properties
Globularity: 0.353685	Sterimol/B1: 3.37691	Sterimol/B2: 4.58088	Sterimol/B3: 5.63583
Sterimol/B4: 7.08056	Sterimol/L: 12.8045

Surface and Volume Properties
Accessible surface: 549.519	Positive charged surface: 280.024	Negative charged surface: 257.903	Volume: 329.75
Hydrophobic surface: 366.705	Hydrophilic surface: 182.814

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00015948
ACROSORGANICS-ZINC03861473