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MMsINC code: MMs01766618

Type: Neutral
Formula: C₁₂H₁₀O₃S₂

SMILES:

s1c(ccc1CC(O)=O)C(=O)Cc1sccc1

InChI:

InChI=1/C12H10O3S2/c13-10(6-8-2-1-5-16-8)11-4-3-9(17-11)7-12(14)15/h1-5H,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3559 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.31629	SlogP: 2.86204	Reactive groups: 0

Topological Properties
Globularity: 0.051888	Sterimol/B1: 2.91654	Sterimol/B2: 3.316	Sterimol/B3: 3.99106
Sterimol/B4: 4.00572	Sterimol/L: 15.8883

Surface and Volume Properties
Accessible surface: 472.06	Positive charged surface: 229.75	Negative charged surface: 242.31	Volume: 229.625
Hydrophobic surface: 348.41	Hydrophilic surface: 123.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01766619
IBS-ZINC01301906