MMsINC Database Search


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MMsINC code: MMs02392709

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1N=Nc1c3c(ccc1O)cccc3)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26/h1-12,23H,(H,24,25,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.367 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -6.72156	SlogP: 4.795	Reactive groups: 0

Topological Properties
Globularity: 0.00636119	Sterimol/B1: 2.57248	Sterimol/B2: 3.21036	Sterimol/B3: 3.21512
Sterimol/B4: 6.93274	Sterimol/L: 16.9382

Surface and Volume Properties
Accessible surface: 577.202	Positive charged surface: 266.915	Negative charged surface: 288.144	Volume: 327.25
Hydrophobic surface: 469.05	Hydrophilic surface: 108.152

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02392710
NCID-ZINC04683072