MMsINC Database Search


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MMsINC code: MMs00021800

Type: Ionized
Formula: C₁₀H₇O₄S-

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)[O-]

InChI:

InChI=1/C10H8O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4151 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.51713	SlogP: 1.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0190473	Sterimol/B1: 3.03908	Sterimol/B2: 3.0411	Sterimol/B3: 3.81888
Sterimol/B4: 4.70169	Sterimol/L: 13.0535

Surface and Volume Properties
Accessible surface: 387.505	Positive charged surface: 140.197	Negative charged surface: 236.557	Volume: 181.25
Hydrophobic surface: 258.735	Hydrophilic surface: 128.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs00021799
ALFAAESAR-ZINC01681590