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MMsINC code: MMs01224715

Type: Neutral
Formula: C₁₂H₇O₃S-

SMILES:

s1cccc1C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H8O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8988 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.49421	SlogP: 1.3426	Reactive groups: 0

Topological Properties
Globularity: 0.147923	Sterimol/B1: 2.7579	Sterimol/B2: 3.4367	Sterimol/B3: 4.13983
Sterimol/B4: 6.26019	Sterimol/L: 12.3783

Surface and Volume Properties
Accessible surface: 403.182	Positive charged surface: 160.479	Negative charged surface: 242.703	Volume: 201.5
Hydrophobic surface: 302.864	Hydrophilic surface: 100.318

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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Ions/Tautomers related molecules

MMs01224716
ENAMINE-ZINC00126222