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MMsINC code: MMs03547230

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(N=Nc1c3c(ccc1O)cccc3)c(O)cc2

InChI:

InChI=1/C20H14N2O5S/c23-16-10-8-12-4-1-2-5-13(12)19(16)21-22-20-15-6-3-7-18(28(25,26)27)14(15)9-11-17(20)24/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)=122.493 kcal/mol

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

Topological Properties
Globularity: 0.00613202	Sterimol/B1: 2.4888	Sterimol/B2: 3.26525	Sterimol/B3: 3.52435
Sterimol/B4: 6.60746	Sterimol/L: 18.1075

Surface and Volume Properties
Accessible surface: 597.025	Positive charged surface: 277.529	Negative charged surface: 297.354	Volume: 332.25
Hydrophobic surface: 426.761	Hydrophilic surface: 170.264

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

MMs03547231
PUBCHEM-ZINC06118199