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MMsINC code: MMs01111972

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2)c(N=Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C20H14N2O4S/c23-19-11-9-17(13-5-1-3-7-15(13)19)21-22-18-10-12-20(27(24,25)26)16-8-4-2-6-14(16)18/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)=101.163 kcal/mol

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

Topological Properties
Globularity: 0.00573022	Sterimol/B1: 2.56083	Sterimol/B2: 2.63564	Sterimol/B3: 3.15768
Sterimol/B4: 8.2937	Sterimol/L: 16.4123

Surface and Volume Properties
Accessible surface: 597.41	Positive charged surface: 265.455	Negative charged surface: 309.813	Volume: 329.25
Hydrophobic surface: 440.817	Hydrophilic surface: 156.593

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

MMs01111973
CHEMSTAR-ZINC04416413