MMsINC Database Search


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MMsINC code: MMs02206928

Type: Ionized
Formula: C₁₆H₁₁O₅S₂-

SMILES:

S(=O)([O-])c1cc2c(cc(OS(=O)(=O)c3ccccc3)cc2)cc1

InChI:

InChI=1/C16H12O5S2/c17-22(18)15-9-7-12-10-14(8-6-13(12)11-15)21-23(19,20)16-4-2-1-3-5-16/h1-11H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9952 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -5.63116	SlogP: 2.8455	Reactive groups: 0

Topological Properties
Globularity: 0.121484	Sterimol/B1: 2.5483	Sterimol/B2: 3.1069	Sterimol/B3: 4.18524
Sterimol/B4: 7.53707	Sterimol/L: 14.162

Surface and Volume Properties
Accessible surface: 527.836	Positive charged surface: 228.416	Negative charged surface: 292.807	Volume: 286.25
Hydrophobic surface: 380.61	Hydrophilic surface: 147.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02206927
NANOSIN-ZINC04425446