MMsINC Database Search


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MMsINC code: MMs02349282

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(=O)(=O)(C1CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O2S/c16-18(17,13-9-5-2-6-10-13)15-11-14(15)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2356 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.58011	SlogP: 3.0164	Reactive groups: 0

Topological Properties
Globularity: 0.125738	Sterimol/B1: 3.16591	Sterimol/B2: 3.50011	Sterimol/B3: 4.80302
Sterimol/B4: 5.24715	Sterimol/L: 14.5365

Surface and Volume Properties
Accessible surface: 483.812	Positive charged surface: 234.239	Negative charged surface: 249.573	Volume: 247.25
Hydrophobic surface: 412.283	Hydrophilic surface: 71.529

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

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.