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ACROSORGANICS-ZINC04692840

MMsINC code: MMs00018493

Type: Ionized
Formula: C₄H₄O₄S-2

SMILES:

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

InChI:

InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7791 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.138 g/mol	logS: -0.9735	SlogP: -2.8253	Reactive groups: 1

Topological Properties
Globularity: 0.266444	Sterimol/B1: 2.4266	Sterimol/B2: 3.25249	Sterimol/B3: 3.33933
Sterimol/B4: 4.2706	Sterimol/L: 9.01972

Surface and Volume Properties
Accessible surface: 288.354	Positive charged surface: 92.5354	Negative charged surface: 195.819	Volume: 113.75
Hydrophobic surface: 59.2132	Hydrophilic surface: 229.1408

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

MMs00018492
ACROSORGANICS-ZINC04692840