MMsINC Database Search


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MMsINC code: MMs01228122

Type: Neutral
Formula: C₉H₇IO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2599 kcal/mol

Physical Properties
Molecular Weight: 338.121 g/mol	logS: -3.36304	SlogP: 2.1661	Reactive groups: 0

Topological Properties
Globularity: 0.00892841	Sterimol/B1: 2.37369	Sterimol/B2: 2.37641	Sterimol/B3: 3.01355
Sterimol/B4: 7.05433	Sterimol/L: 13.6668

Surface and Volume Properties
Accessible surface: 432.614	Positive charged surface: 182.9	Negative charged surface: 249.714	Volume: 209.25
Hydrophobic surface: 223.773	Hydrophilic surface: 208.841

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

MMs01228123
ENAMINE-ZINC00289476