MMsINC Database Search


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MMsINC code: MMs03470305

Type: Ionized
Formula: C₁₅H₁₁O₄S-

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)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.311 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.73558	SlogP: 1.71337	Reactive groups: 1

Topological Properties
Globularity: 0.13869	Sterimol/B1: 2.9019	Sterimol/B2: 3.04068	Sterimol/B3: 4.72196
Sterimol/B4: 7.96674	Sterimol/L: 13.728

Surface and Volume Properties
Accessible surface: 488.977	Positive charged surface: 214.028	Negative charged surface: 274.948	Volume: 258.5
Hydrophobic surface: 345.326	Hydrophilic surface: 143.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03470302
PUBCHEM-ZINC05974604