MMsINC Database Search


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MMsINC code: MMs02385203

Type: Ionized
Formula: C₁₄H₆O₁₄S₂-2

SMILES:

S(=O)(=O)([O-])c1c(O)c(O)c2c(c1O)C(=O)c1c(c(O)c(S(=O)(=O)[O-
])c(O)c1O)C2=O

InChI:

InChI=1/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8659 kcal/mol

Physical Properties
Molecular Weight: 462.32 g/mol	logS: -1.95648	SlogP: -1.4962	Reactive groups: 0

Topological Properties
Globularity: 0.0137026	Sterimol/B1: 3.36382	Sterimol/B2: 3.43197	Sterimol/B3: 4.03808
Sterimol/B4: 5.76982	Sterimol/L: 15.9413

Surface and Volume Properties
Accessible surface: 512.492	Positive charged surface: 172.664	Negative charged surface: 339.828	Volume: 289.625
Hydrophobic surface: 88.4294	Hydrophilic surface: 424.0626

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 6	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Parent related molecule:

MMs02385202
NCID-ZINC04404482