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MMsINC code: MMs03808985

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=Nc2c3cc(O)ccc3ccc2)c2c1cccc2

InChI:

InChI=1/C20H14N2O5S/c23-13-9-8-12-4-3-7-17(16(12)10-13)21-22-20-15-6-2-1-5-14(15)19(11-18(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)=108.431 kcal/mol

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

Topological Properties
Globularity: 0.00633133	Sterimol/B1: 2.46942	Sterimol/B2: 3.23822	Sterimol/B3: 3.35585
Sterimol/B4: 7.62655	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 606.875	Positive charged surface: 278.858	Negative charged surface: 305.874	Volume: 331.125
Hydrophobic surface: 414.493	Hydrophilic surface: 192.382

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

MMs03808986
PUBCHEM-ZINC06583762