MMsINC Database Search


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MMsINC code: MMs00273442

Type: Neutral
Formula: C₁₄H₂₂O₂S

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccc(cc1)CCCC

InChI:

InChI=1/C14H22O2S/c1-5-6-7-12-8-10-13(11-9-12)17(15,16)14(2,3)4/h8-11H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.536 kcal/mol

Physical Properties
Molecular Weight: 254.394 g/mol	logS: -4.52678	SlogP: 3.60137	Reactive groups: 0

Topological Properties
Globularity: 0.0663971	Sterimol/B1: 3.24629	Sterimol/B2: 3.62271	Sterimol/B3: 3.62514
Sterimol/B4: 3.88733	Sterimol/L: 16.2267

Surface and Volume Properties
Accessible surface: 490.482	Positive charged surface: 310.885	Negative charged surface: 179.597	Volume: 264.75
Hydrophobic surface: 369.146	Hydrophilic surface: 121.336

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.