MMsINC Database Search


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MMsINC code: MMs00813021

Type: Neutral
Formula: C₁₄H₂₁IOS

SMILES:

Ic1ccc(OCCCCCSC(C)C)cc1

InChI:

InChI=1/C14H21IOS/c1-12(2)17-11-5-3-4-10-16-14-8-6-13(15)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6517 kcal/mol

Physical Properties
Molecular Weight: 364.291 g/mol	logS: -4.67839	SlogP: 4.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0195984	Sterimol/B1: 2.43406	Sterimol/B2: 2.80351	Sterimol/B3: 3.5705
Sterimol/B4: 4.99658	Sterimol/L: 20.5479

Surface and Volume Properties
Accessible surface: 582.074	Positive charged surface: 333.825	Negative charged surface: 248.249	Volume: 290
Hydrophobic surface: 506.645	Hydrophilic surface: 75.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.