MMsINC Database Search


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MMsINC code: MMs03523804

Type: Neutral
Formula: C₁₆H₂₂O₄S

SMILES:

S(=O)(=O)(C1(CCCC1)C(OC(C)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H22O4S/c1-12(2)20-15(17)16(10-4-5-11-16)21(18,19)14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.515 kcal/mol

Physical Properties
Molecular Weight: 310.414 g/mol	logS: -4.018	SlogP: 3.03312	Reactive groups: 0

Topological Properties
Globularity: 0.178972	Sterimol/B1: 2.93011	Sterimol/B2: 2.97167	Sterimol/B3: 5.20049
Sterimol/B4: 7.23255	Sterimol/L: 13.1708

Surface and Volume Properties
Accessible surface: 500.475	Positive charged surface: 295.559	Negative charged surface: 204.915	Volume: 294.125
Hydrophobic surface: 396.487	Hydrophilic surface: 103.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.