MMsINC Database Search


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MMsINC code: MMs02217866

Type: Neutral
Formula: C₁₅H₁₃IO₂S

SMILES:

I\C(=C/S(=O)(=O)c1ccc(cc1)C)\c1ccccc1

InChI:

InChI=1/C15H13IO2S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.554 kcal/mol

Physical Properties
Molecular Weight: 384.237 g/mol	logS: -5.91378	SlogP: 4.20232	Reactive groups: 0

Topological Properties
Globularity: 0.112556	Sterimol/B1: 2.8155	Sterimol/B2: 3.0197	Sterimol/B3: 4.96085
Sterimol/B4: 6.78847	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 518.491	Positive charged surface: 221.358	Negative charged surface: 297.134	Volume: 276.5
Hydrophobic surface: 472.64	Hydrophilic surface: 45.851

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.