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MMsINC code: MMs02178476

Type: Ionized
Formula: C₁₂H₈O₄S₂-2

SMILES:

S=C(Cc1cc(ccc1)CC(=S)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H10O4S2/c13-11(14)9(17)5-7-2-1-3-8(4-7)6-10(18)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6077 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -5.13678	SlogP: -0.98886	Reactive groups: 0

Topological Properties
Globularity: 0.0981023	Sterimol/B1: 2.49576	Sterimol/B2: 3.19388	Sterimol/B3: 4.2057
Sterimol/B4: 6.64571	Sterimol/L: 13.1392

Surface and Volume Properties
Accessible surface: 470.949	Positive charged surface: 155.47	Negative charged surface: 315.479	Volume: 237.25
Hydrophobic surface: 178.124	Hydrophilic surface: 292.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02178475
MDPI-ZINC03845184