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MMsINC code: MMs00022647

Type: Ionized
Formula: C₈H₆O₈S-4

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])C(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-4/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.478 kcal/mol

Physical Properties
Molecular Weight: 262.194 g/mol	logS: -1.37142	SlogP: -5.7634	Reactive groups: 0

Topological Properties
Globularity: 0.109791	Sterimol/B1: 2.58875	Sterimol/B2: 3.85574	Sterimol/B3: 3.85686
Sterimol/B4: 5.14166	Sterimol/L: 12.6438

Surface and Volume Properties
Accessible surface: 413.578	Positive charged surface: 119.812	Negative charged surface: 293.765	Volume: 192.5
Hydrophobic surface: 61.9822	Hydrophilic surface: 351.5958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 8	Basic groups: 0
Chiral centers: 2

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:

MMs00022646
ALFAAESAR-ZINC02163726