MMsINC Database Search


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MMsINC code: MMs01490701

Type: Neutral
Formula: C₁₇H₁₆INO₅S

SMILES:

Ic1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)cc1

InChI:

InChI=1/C17H16INO5S/c18-14-4-6-15(7-5-14)24-17(20)13-2-1-3-16(12-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3066 kcal/mol

Physical Properties
Molecular Weight: 473.287 g/mol	logS: -4.6955	SlogP: 2.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0635538	Sterimol/B1: 2.44149	Sterimol/B2: 3.25719	Sterimol/B3: 4.70967
Sterimol/B4: 8.14397	Sterimol/L: 18.849

Surface and Volume Properties
Accessible surface: 624.12	Positive charged surface: 319.822	Negative charged surface: 304.298	Volume: 339
Hydrophobic surface: 526.64	Hydrophilic surface: 97.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.