MMsINC Database Search


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MMsINC code: MMs00848733

Type: Ionized
Formula: C₁₂H₅O₄S-

SMILES:

s1c-2c(cc1C(=O)[O-])C(Oc1c-2cccc1)=O

InChI:

InChI=1/C12H6O4S/c13-11(14)9-5-7-10(17-9)6-3-1-2-4-8(6)16-12(7)15/h1-5H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6535 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -4.69688	SlogP: 1.3112	Reactive groups: 0

Topological Properties
Globularity: 9.24883e-09	Sterimol/B1: 2.1848	Sterimol/B2: 2.1852	Sterimol/B3: 2.69076
Sterimol/B4: 6.51015	Sterimol/L: 13.3794

Surface and Volume Properties
Accessible surface: 397.688	Positive charged surface: 150.746	Negative charged surface: 246.942	Volume: 201.125
Hydrophobic surface: 243.431	Hydrophilic surface: 154.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00848732
CHEMDIV-ZINC00269770