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MMsINC code: MMs01228123

Type: Ionized
Formula: C₉H₅IO₄S-2

SMILES:

Ic1cc(C(=O)[O-])c(SCC(=O)[O-])cc1

InChI:

InChI=1/C9H7IO4S/c10-5-1-2-7(15-4-8(11)12)6(3-5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7629 kcal/mol

Physical Properties
Molecular Weight: 336.105 g/mol	logS: -3.88394	SlogP: -0.5033	Reactive groups: 0

Topological Properties
Globularity: 0.057698	Sterimol/B1: 2.57021	Sterimol/B2: 3.07936	Sterimol/B3: 3.13851
Sterimol/B4: 6.69257	Sterimol/L: 13.0852

Surface and Volume Properties
Accessible surface: 416.884	Positive charged surface: 106.341	Negative charged surface: 310.543	Volume: 207
Hydrophobic surface: 222.448	Hydrophilic surface: 194.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01228122
ENAMINE-ZINC00289476