MMsINC Database Search


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MMsINC code: MMs03470302

Type: Neutral
Formula: C₁₅H₁₂O₄S

SMILES:

s1ccc(C(=O)\C=C(/O)\C(O)=O)c1Cc1ccccc1

InChI:

InChI=1/C15H12O4S/c16-12(9-13(17)15(18)19)11-6-7-20-14(11)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,18,19)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.616 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -3.47513	SlogP: 3.04807	Reactive groups: 1

Topological Properties
Globularity: 0.089872	Sterimol/B1: 2.12467	Sterimol/B2: 2.6259	Sterimol/B3: 4.64839
Sterimol/B4: 8.14367	Sterimol/L: 14.5384

Surface and Volume Properties
Accessible surface: 494.488	Positive charged surface: 249.622	Negative charged surface: 244.867	Volume: 257.75
Hydrophobic surface: 347.656	Hydrophilic surface: 146.832

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

MMs03470303 PUBCHEM-ZINC05974604	MMs03470305 PUBCHEM-ZINC05974604	MMs03470304 PUBCHEM-ZINC05974604
MMs03470306 PUBCHEM-ZINC05974604	MMs03470307 PUBCHEM-ZINC05974604