MMsINC Database Search


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MMsINC code: MMs02260042

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

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

InChI:

InChI=1/C15H16O2S/c1-2-18(16,17)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0056 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.56472	SlogP: 3.3062	Reactive groups: 0

Topological Properties
Globularity: 0.268389	Sterimol/B1: 2.4534	Sterimol/B2: 3.5997	Sterimol/B3: 4.10838
Sterimol/B4: 8.48003	Sterimol/L: 12.6316

Surface and Volume Properties
Accessible surface: 472.53	Positive charged surface: 258.291	Negative charged surface: 214.239	Volume: 252.625
Hydrophobic surface: 403.901	Hydrophilic surface: 68.629

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.