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MMsINC code: MMs02177850

Type: Ionized
Formula: C₁₆H₁₁N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccc(O)cc1)c(O)cc2

InChI:

InChI=1/C16H12N2O5S/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,19-20H,(H,21,22,23)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3547 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.55325	SlogP: 3.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0167192	Sterimol/B1: 2.5455	Sterimol/B2: 3.4779	Sterimol/B3: 4.82891
Sterimol/B4: 6.27865	Sterimol/L: 16.2536

Surface and Volume Properties
Accessible surface: 541.738	Positive charged surface: 208.075	Negative charged surface: 322.849	Volume: 284.625
Hydrophobic surface: 345.828	Hydrophilic surface: 195.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs02177849
MDPI-ZINC03844582