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MMsINC code: MMs02178477

Type: Neutral
Formula: C₁₂H₁₀O₅S

SMILES:

S=C(Cc1cc(ccc1)CC(=O)C(O)=O)C(O)=O

InChI:

InChI=1/C12H10O5S/c13-9(11(14)15)5-7-2-1-3-8(4-7)6-10(18)12(16)17/h1-4H,5-6H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1489 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -3.3626	SlogP: 0.87974	Reactive groups: 0

Topological Properties
Globularity: 0.0909085	Sterimol/B1: 2.38071	Sterimol/B2: 3.10273	Sterimol/B3: 4.01323
Sterimol/B4: 6.78261	Sterimol/L: 13.4561

Surface and Volume Properties
Accessible surface: 460.467	Positive charged surface: 247.498	Negative charged surface: 212.969	Volume: 226.125
Hydrophobic surface: 186.58	Hydrophilic surface: 273.887

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02178478
MDPI-ZINC03845185