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MMsINC code: MMs02408309

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C20H14N2O4S/c23-20-16-8-4-10-19(27(24,25)26)15(16)11-12-18(20)22-21-17-9-3-6-13-5-1-2-7-14(13)17/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)=104.15 kcal/mol

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

Topological Properties
Globularity: 0.00503292	Sterimol/B1: 2.53475	Sterimol/B2: 2.98326	Sterimol/B3: 3.24623
Sterimol/B4: 7.09307	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 602.628	Positive charged surface: 271.953	Negative charged surface: 308.532	Volume: 326.125
Hydrophobic surface: 452.143	Hydrophilic surface: 150.485

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

MMs02408310
NCID-ZINC04803991