MMsINC Database Search


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MMsINC code: MMs01284347

Type: Neutral
Formula: C₁₆H₁₆O₅S

SMILES:

S(Oc1ccccc1C(OCC)=O)(=O)(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H16O5S/c1-3-20-16(17)14-9-4-5-10-15(14)21-22(18,19)13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0665 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -4.66507	SlogP: 2.93942	Reactive groups: 0

Topological Properties
Globularity: 0.0835803	Sterimol/B1: 3.27914	Sterimol/B2: 4.41619	Sterimol/B3: 4.78257
Sterimol/B4: 5.68595	Sterimol/L: 15.6934

Surface and Volume Properties
Accessible surface: 534.066	Positive charged surface: 305.535	Negative charged surface: 228.531	Volume: 287.25
Hydrophobic surface: 428.105	Hydrophilic surface: 105.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.