MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03924809

Type: Neutral
Formula: C₁₀H₁₁IO₂S

SMILES:

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

InChI:

InChI=1/C10H11IO2S/c1-2-14(12,13)8-10(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1553 kcal/mol

Physical Properties
Molecular Weight: 322.166 g/mol	logS: -3.94321	SlogP: 2.8547	Reactive groups: 0

Topological Properties
Globularity: 0.155095	Sterimol/B1: 2.78008	Sterimol/B2: 3.23103	Sterimol/B3: 4.06443
Sterimol/B4: 7.30443	Sterimol/L: 10.7036

Surface and Volume Properties
Accessible surface: 418.621	Positive charged surface: 179.227	Negative charged surface: 239.394	Volume: 217.625
Hydrophobic surface: 348.228	Hydrophilic surface: 70.393

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.