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MMsINC code: MMs02425275

Type: Neutral
Formula: C₁₆H₁₄O₄S

SMILES:

S(C(C(O)=O)c1ccccc1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.235 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -4.1099	SlogP: 3.5624	Reactive groups: 0

Topological Properties
Globularity: 0.166141	Sterimol/B1: 2.43782	Sterimol/B2: 4.38925	Sterimol/B3: 4.80954
Sterimol/B4: 5.96781	Sterimol/L: 14.8805

Surface and Volume Properties
Accessible surface: 523.243	Positive charged surface: 271.258	Negative charged surface: 251.985	Volume: 274.375
Hydrophobic surface: 357.445	Hydrophilic surface: 165.798

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

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

MMs02425276
NCID-ZINC04991512