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MMsINC code: MMs02222084

Type: Ionized
Formula: C₁₆H₆O₈S-4

SMILES:

S(c1c(cccc1C(=O)[O-])C(=O)[O-])c1c(cccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C16H10O8S/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.917 kcal/mol

Physical Properties
Molecular Weight: 358.282 g/mol	logS: -5.14954	SlogP: -2.7082	Reactive groups: 0

Topological Properties
Globularity: 0.309969	Sterimol/B1: 2.45124	Sterimol/B2: 4.04934	Sterimol/B3: 5.67484
Sterimol/B4: 6.25808	Sterimol/L: 12.1869

Surface and Volume Properties
Accessible surface: 492.069	Positive charged surface: 158.444	Negative charged surface: 333.625	Volume: 286.5
Hydrophobic surface: 207.065	Hydrophilic surface: 285.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 8	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:

MMs02222083
NCID-ZINC01559272