MMsINC Database Search


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MMsINC code: MMs02415281

Type: Ionized
Formula: C₁₆H₁₁N₂O₆S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c(N=Nc2ccc(O)cc2O)c2c1cccc2

InChI:

InChI=1/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2022 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -4.1913	SlogP: 3.2761	Reactive groups: 0

Topological Properties
Globularity: 0.0510646	Sterimol/B1: 2.71573	Sterimol/B2: 3.24375	Sterimol/B3: 3.49746
Sterimol/B4: 7.37539	Sterimol/L: 16.2073

Surface and Volume Properties
Accessible surface: 541.022	Positive charged surface: 226.198	Negative charged surface: 305.036	Volume: 291.875
Hydrophobic surface: 311.858	Hydrophilic surface: 229.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02415280
NCID-ZINC04900892