MMsINC Database Search


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MMsINC code: MMs02168364

Type: Neutral
Formula: C₁₆H₁₄O₄S

SMILES:

S(Cc1ccccc1C(OC)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H14O4S/c1-20-16(19)12-7-3-2-6-11(12)10-21-14-9-5-4-8-13(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)=93.7712 kcal/mol

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

Topological Properties
Globularity: 0.185802	Sterimol/B1: 2.23854	Sterimol/B2: 4.39896	Sterimol/B3: 5.39347
Sterimol/B4: 8.81891	Sterimol/L: 14.0614

Surface and Volume Properties
Accessible surface: 528.004	Positive charged surface: 330.197	Negative charged surface: 197.807	Volume: 276.625
Hydrophobic surface: 401.328	Hydrophilic surface: 126.676

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

MMs02168365
MAYBRIDGE-ZINC04336020