MMsINC Database Search


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MMsINC code: MMs02349415

Type: Neutral
Formula: C₁₁H₁₃IO₂S

SMILES:

I\C(=C/S(=O)(=O)C(C)C)\c1ccccc1

InChI:

InChI=1/C11H13IO2S/c1-9(2)15(13,14)8-11(12)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7647 kcal/mol

Physical Properties
Molecular Weight: 336.193 g/mol	logS: -4.27042	SlogP: 3.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0661756	Sterimol/B1: 3.23535	Sterimol/B2: 4.0165	Sterimol/B3: 4.30814
Sterimol/B4: 4.60116	Sterimol/L: 13.5787

Surface and Volume Properties
Accessible surface: 447.974	Positive charged surface: 203.783	Negative charged surface: 244.191	Volume: 233.5
Hydrophobic surface: 360.109	Hydrophilic surface: 87.865

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.