MMsINC Database Search


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MMsINC code: MMs02992144

Type: Neutral
Formula: C₁₇H₂₂O₆S

SMILES:

s1cccc1C(C(C(=O)C)C(OCC)=O)C(C(=O)C)C(OCC)=O

InChI:

InChI=1/C17H22O6S/c1-5-22-16(20)13(10(3)18)15(12-8-7-9-24-12)14(11(4)19)17(21)23-6-2/h7-9,13-15H,5-6H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.291 kcal/mol

Physical Properties
Molecular Weight: 354.423 g/mol	logS: -2.76228	SlogP: 2.3683	Reactive groups: 0

Topological Properties
Globularity: 0.100793	Sterimol/B1: 3.52885	Sterimol/B2: 4.12531	Sterimol/B3: 5.7066
Sterimol/B4: 5.74497	Sterimol/L: 16.7866

Surface and Volume Properties
Accessible surface: 593.074	Positive charged surface: 374.737	Negative charged surface: 218.337	Volume: 327.75
Hydrophobic surface: 471.361	Hydrophilic surface: 121.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.