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MMsINC code: MMs01534536

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C9H10O4S/c1-14(12,13)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7246 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -1.69946	SlogP: -0.1389	Reactive groups: 0

Topological Properties
Globularity: 0.0652743	Sterimol/B1: 3.12185	Sterimol/B2: 3.35545	Sterimol/B3: 4.19024
Sterimol/B4: 4.81558	Sterimol/L: 12.5077

Surface and Volume Properties
Accessible surface: 388.028	Positive charged surface: 174.2	Negative charged surface: 213.828	Volume: 179.5
Hydrophobic surface: 236.489	Hydrophilic surface: 151.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01534535
ENAMINE-ZINC04206887