MMsINC Database Search


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MMsINC code: MMs03725254

Type: Neutral
Formula: C₁₄H₂₂O₃S

SMILES:

S(=O)(=O)(C(C(O)C)(C)C)CCCc1ccccc1

InChI:

InChI=1/C14H22O3S/c1-12(15)14(2,3)18(16,17)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,15H,7,10-11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8883 kcal/mol

Physical Properties
Molecular Weight: 270.393 g/mol	logS: -2.51194	SlogP: 2.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0928335	Sterimol/B1: 2.21048	Sterimol/B2: 2.96173	Sterimol/B3: 4.42521
Sterimol/B4: 5.41724	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 495.982	Positive charged surface: 295.152	Negative charged surface: 200.831	Volume: 265.375
Hydrophobic surface: 372.88	Hydrophilic surface: 123.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.