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MMsINC code: MMs00848732

Type: Neutral
Formula: C₁₂H₆O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6671 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -4.43643	SlogP: 2.6459	Reactive groups: 0

Topological Properties
Globularity: 0.00362084	Sterimol/B1: 2.19537	Sterimol/B2: 2.41045	Sterimol/B3: 2.43211
Sterimol/B4: 6.6659	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 410.673	Positive charged surface: 174.584	Negative charged surface: 236.088	Volume: 199.75
Hydrophobic surface: 248.464	Hydrophilic surface: 162.209

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

MMs00848733
CHEMDIV-ZINC00269770