MMsINC Database Search


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MMsINC code: MMs02460475

Type: Neutral
Formula: C₁₄H₂₀OS₂

SMILES:

S(=O)(C(SCC)C\C=C/c1ccccc1)CC

InChI:

InChI=1/C14H20OS2/c1-3-16-14(17(15)4-2)12-8-11-13-9-6-5-7-10-13/h5-11,14H,3-4,12H2,1-2H3/b11-8-/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3967 kcal/mol

Physical Properties
Molecular Weight: 268.445 g/mol	logS: -3.84731	SlogP: 3.9377	Reactive groups: 0

Topological Properties
Globularity: 0.187687	Sterimol/B1: 2.32981	Sterimol/B2: 3.06127	Sterimol/B3: 5.27972
Sterimol/B4: 9.05015	Sterimol/L: 12.5193

Surface and Volume Properties
Accessible surface: 517.467	Positive charged surface: 344.057	Negative charged surface: 173.41	Volume: 270.125
Hydrophobic surface: 425.97	Hydrophilic surface: 91.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.