MMsINC Database Search


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MMsINC code: MMs03249884

Type: Neutral
Formula: C₁₆H₁₆O₄S

SMILES:

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

InChI:

InChI=1/C16H16O4S/c1-16(21(18,19)20,14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6503 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -3.68737	SlogP: 2.8084	Reactive groups: 0

Topological Properties
Globularity: 0.149187	Sterimol/B1: 1.969	Sterimol/B2: 4.30977	Sterimol/B3: 5.52432
Sterimol/B4: 6.19961	Sterimol/L: 14.0271

Surface and Volume Properties
Accessible surface: 503.467	Positive charged surface: 256.034	Negative charged surface: 247.434	Volume: 272.875
Hydrophobic surface: 379.231	Hydrophilic surface: 124.236

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03249885
PUBCHEM-ZINC05370182