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MMsINC code: MMs02271341

Type: Neutral
Formula: C₁₆H₁₄O₄S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H14O4S/c1-20-16(19)12-8-6-11(7-9-12)10-21-14-5-3-2-4-13(14)15(17)18/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9826 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -4.52531	SlogP: 3.7301	Reactive groups: 0

Topological Properties
Globularity: 0.0461985	Sterimol/B1: 2.90112	Sterimol/B2: 4.48214	Sterimol/B3: 4.82618
Sterimol/B4: 5.00774	Sterimol/L: 17.3984

Surface and Volume Properties
Accessible surface: 537.866	Positive charged surface: 326.363	Negative charged surface: 211.503	Volume: 276
Hydrophobic surface: 387.15	Hydrophilic surface: 150.716

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

MMs02271342
NCID-ZINC01624290