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MMsINC code: MMs01282463

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(=O)(C)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7353 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -2.22934	SlogP: -0.23798	Reactive groups: 0

Topological Properties
Globularity: 0.0794439	Sterimol/B1: 2.86803	Sterimol/B2: 3.5552	Sterimol/B3: 3.91001
Sterimol/B4: 5.46347	Sterimol/L: 11.2324

Surface and Volume Properties
Accessible surface: 379.278	Positive charged surface: 164.205	Negative charged surface: 215.074	Volume: 181.125
Hydrophobic surface: 232.212	Hydrophilic surface: 147.066

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

search links for this molecule:

Parent related molecule:

MMs01282462
ENAMINE-ZINC02661417