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ALFAAESAR-ZINC05224274

MMsINC code: MMs00025310

Type: Ionized
Formula: C₄H₅O₄S-

SMILES:

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

InChI:

InChI=1/C4H6O4S/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.32875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.146 g/mol	logS: -0.77533	SlogP: -1.6273	Reactive groups: 0

Topological Properties
Globularity: 0.181928	Sterimol/B1: 2.40883	Sterimol/B2: 3.22338	Sterimol/B3: 3.46654
Sterimol/B4: 3.69204	Sterimol/L: 9.73957

Surface and Volume Properties
Accessible surface: 296.092	Positive charged surface: 114.458	Negative charged surface: 181.634	Volume: 113.625
Hydrophobic surface: 41.8431	Hydrophilic surface: 254.2489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00025309
ALFAAESAR-ZINC05224274