MMsINC Database Search


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MMsINC code: MMs00515935

Type: Neutral
Formula: C₁₆H₁₂INO₂S

SMILES:

Ic1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C16H12INO2S/c17-14-6-8-15(9-7-14)18-21(19,20)16-10-5-12-3-1-2-4-13(12)11-16/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8526 kcal/mol

Physical Properties
Molecular Weight: 409.247 g/mol	logS: -5.91612	SlogP: 4.2452	Reactive groups: 0

Topological Properties
Globularity: 0.167668	Sterimol/B1: 3.81749	Sterimol/B2: 4.17717	Sterimol/B3: 5.17278
Sterimol/B4: 6.84082	Sterimol/L: 12.9182

Surface and Volume Properties
Accessible surface: 532.777	Positive charged surface: 216.764	Negative charged surface: 306.284	Volume: 290.625
Hydrophobic surface: 451.621	Hydrophilic surface: 81.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.