MMsINC Database Search


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MMsINC code: MMs02966162

Type: Neutral
Formula: C₁₄H₂₂INO₂S

SMILES:

Ic1ccc(S(=O)(=O)N(CCCC)CCCC)cc1

InChI:

InChI=1/C14H22INO2S/c1-3-5-11-16(12-6-4-2)19(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8854 kcal/mol

Physical Properties
Molecular Weight: 395.305 g/mol	logS: -4.37836	SlogP: 3.8821	Reactive groups: 0

Topological Properties
Globularity: 0.127927	Sterimol/B1: 2.52157	Sterimol/B2: 3.05175	Sterimol/B3: 5.50333
Sterimol/B4: 9.26009	Sterimol/L: 15.4996

Surface and Volume Properties
Accessible surface: 565.915	Positive charged surface: 307.733	Negative charged surface: 258.182	Volume: 308
Hydrophobic surface: 470.008	Hydrophilic surface: 95.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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.