MMsINC Database Search


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MMsINC code: MMs02408294

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N=Nc1ccccc1)cc2

InChI:

InChI=1/C16H12N2O4S/c19-16-13-7-4-8-15(23(20,21)22)12(13)9-10-14(16)18-17-11-5-2-1-3-6-11/h1-10,19H,(H,20,21,22)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4886 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.84368	SlogP: 3.6418	Reactive groups: 0

Topological Properties
Globularity: 0.00660791	Sterimol/B1: 2.39976	Sterimol/B2: 3.36998	Sterimol/B3: 4.42093
Sterimol/B4: 4.9167	Sterimol/L: 16.7572

Surface and Volume Properties
Accessible surface: 542.883	Positive charged surface: 249.414	Negative charged surface: 282.398	Volume: 278.125
Hydrophobic surface: 390.589	Hydrophilic surface: 152.294

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02408295
NCID-ZINC04803981