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MMsINC code: MMs02388955

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=Nc2ccc3c(cccc3)c2O)c2c1cccc2

InChI:

InChI=1/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)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)=116.786 kcal/mol

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

Topological Properties
Globularity: 0.0058636	Sterimol/B1: 2.49491	Sterimol/B2: 3.27099	Sterimol/B3: 4.96408
Sterimol/B4: 5.39119	Sterimol/L: 17.9407

Surface and Volume Properties
Accessible surface: 609.179	Positive charged surface: 281.274	Negative charged surface: 305.763	Volume: 332.625
Hydrophobic surface: 430.407	Hydrophilic surface: 178.772

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

MMs02388956
NCID-ZINC04521479