MMsINC Database Search


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MMsINC code: MMs02349398

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

S(=O)(=O)(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14O2S/c1-12(13-8-4-2-5-9-13)17(15,16)14-10-6-3-7-11-14/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9071 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.62068	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0795307	Sterimol/B1: 2.4207	Sterimol/B2: 2.71976	Sterimol/B3: 4.48851
Sterimol/B4: 5.1717	Sterimol/L: 14.5307

Surface and Volume Properties
Accessible surface: 450.612	Positive charged surface: 226.471	Negative charged surface: 224.141	Volume: 235.125
Hydrophobic surface: 385.099	Hydrophilic surface: 65.513

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.