MMsINC Database Search


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MMsINC code: MMs02657902

Type: Neutral
Formula: C₉H₉IO₂S

SMILES:

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

InChI:

InChI=1/C9H9IO2S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-7H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8297 kcal/mol

Physical Properties
Molecular Weight: 308.139 g/mol	logS: -3.616	SlogP: 2.4646	Reactive groups: 0

Topological Properties
Globularity: 0.170893	Sterimol/B1: 2.6037	Sterimol/B2: 3.72779	Sterimol/B3: 4.12601
Sterimol/B4: 7.07258	Sterimol/L: 10.0671

Surface and Volume Properties
Accessible surface: 398.563	Positive charged surface: 154.727	Negative charged surface: 243.836	Volume: 199.625
Hydrophobic surface: 342.54	Hydrophilic surface: 56.023

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.