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MMsINC code: MMs01727380

Type: Ionized
Formula: C₄H₄O₄S₂-2

SMILES:

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

InChI:

InChI=1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0764 kcal/mol

Physical Properties
Molecular Weight: 180.204 g/mol	logS: -2.08004	SlogP: -2.917	Reactive groups: 1

Topological Properties
Globularity: 0.283255	Sterimol/B1: 3.00098	Sterimol/B2: 3.2731	Sterimol/B3: 3.77096
Sterimol/B4: 4.00537	Sterimol/L: 8.491

Surface and Volume Properties
Accessible surface: 305.822	Positive charged surface: 78.8836	Negative charged surface: 226.938	Volume: 132.125
Hydrophobic surface: 51.7551	Hydrophilic surface: 254.0669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01727379
FDA-ZINC03831477