MMsINC Database Search


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MMsINC code: MMs00837068

Type: Ionized
Formula: C₁₄H₁₀O₅S-2

SMILES:

s1c(-c2ccc(OC)cc2)c(cc1C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C14H12O5S/c1-19-10-4-2-8(3-5-10)13-9(7-12(15)16)6-11(20-13)14(17)18/h2-6H,7H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6181 kcal/mol

Physical Properties
Molecular Weight: 290.295 g/mol	logS: -4.15828	SlogP: 0.07957	Reactive groups: 0

Topological Properties
Globularity: 0.0689356	Sterimol/B1: 2.77821	Sterimol/B2: 3.63602	Sterimol/B3: 4.8995
Sterimol/B4: 5.28121	Sterimol/L: 15.4549

Surface and Volume Properties
Accessible surface: 483.663	Positive charged surface: 233.055	Negative charged surface: 250.608	Volume: 249.625
Hydrophobic surface: 307.315	Hydrophilic surface: 176.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00837067
CHEMDIV-ZINC00188868