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MMsINC code: MMs02222085

Type: Neutral
Formula: C₁₄H₁₀O₄S

SMILES:

S(c1c(cccc1C(O)=O)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H10O4S/c15-13(16)10-7-4-8-11(14(17)18)12(10)19-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6036 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -4.16894	SlogP: 3.2342	Reactive groups: 0

Topological Properties
Globularity: 0.211817	Sterimol/B1: 2.9418	Sterimol/B2: 5.27936	Sterimol/B3: 5.77644
Sterimol/B4: 5.77981	Sterimol/L: 12.1286

Surface and Volume Properties
Accessible surface: 455.102	Positive charged surface: 238.65	Negative charged surface: 216.452	Volume: 239.5
Hydrophobic surface: 275.58	Hydrophilic surface: 179.522

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

MMs02222086
NCID-ZINC01559273