MMsINC Database Search


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MMsINC code: MMs02355831

Type: Neutral
Formula: C₁₄H₁₃IO₂S

SMILES:

IC(S(=O)(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13IO2S/c15-14(13-9-5-2-6-10-13)18(16,17)11-12-7-3-1-4-8-12/h1-10,14H,11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9201 kcal/mol

Physical Properties
Molecular Weight: 372.226 g/mol	logS: -4.92651	SlogP: 4.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0773627	Sterimol/B1: 2.36594	Sterimol/B2: 3.70068	Sterimol/B3: 4.68185
Sterimol/B4: 5.37017	Sterimol/L: 14.9114

Surface and Volume Properties
Accessible surface: 489.681	Positive charged surface: 214.001	Negative charged surface: 275.68	Volume: 268.25
Hydrophobic surface: 449.423	Hydrophilic surface: 40.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.