MMsINC Database Search


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MMsINC code: MMs02225449

Type: Neutral
Formula: C₁₉H₂₀O₅S

SMILES:

S(OCC1CC(=O)c2cc(OC)ccc2C1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20O5S/c1-13-3-7-17(8-4-13)25(21,22)24-12-14-9-15-5-6-16(23-2)11-18(15)19(20)10-14/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.157 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -4.5458	SlogP: 3.15419	Reactive groups: 0

Topological Properties
Globularity: 0.084113	Sterimol/B1: 2.09018	Sterimol/B2: 3.32315	Sterimol/B3: 5.1874
Sterimol/B4: 7.52513	Sterimol/L: 18.6502

Surface and Volume Properties
Accessible surface: 605.579	Positive charged surface: 357.956	Negative charged surface: 247.623	Volume: 327
Hydrophobic surface: 485.406	Hydrophilic surface: 120.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.