MMsINC Database Search


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MMsINC code: MMs02258471

Type: Neutral
Formula: C₂₀H₂₄O₆S₂

SMILES:

S(Oc1ccc(cc1)/C(=C(\CC)/c1ccc(OS(=O)(=O)C)cc1)/CC)(=O)(=O)C

InChI:

InChI=1/C20H24O6S2/c1-5-19(15-7-11-17(12-8-15)25-27(3,21)22)20(6-2)16-9-13-18(14-10-16)26-28(4,23)24/h7-14H,5-6H2,1-4H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.54 kcal/mol

Physical Properties
Molecular Weight: 424.538 g/mol	logS: -6.49724	SlogP: 4.0942	Reactive groups: 0

Topological Properties
Globularity: 0.170281	Sterimol/B1: 2.42886	Sterimol/B2: 3.3362	Sterimol/B3: 5.18828
Sterimol/B4: 9.49315	Sterimol/L: 15.2227

Surface and Volume Properties
Accessible surface: 647.601	Positive charged surface: 352.847	Negative charged surface: 294.754	Volume: 377
Hydrophobic surface: 441.531	Hydrophilic surface: 206.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.