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MMsINC code: MMs02424846

Type: Neutral
Formula: C₂₀H₁₈O₆S₂

SMILES:

S(S\C(=C\c1ccc(OC)cc1)\C(O)=O)\C(=C/c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C20H18O6S2/c1-25-15-7-3-13(4-8-15)11-17(19(21)22)27-28-18(20(23)24)12-14-5-9-16(26-2)10-6-14/h3-12H,1-2H3,(H,21,22)(H,23,24)/b17-11-,18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.817 kcal/mol

Physical Properties
Molecular Weight: 418.49 g/mol	logS: -6.4572	SlogP: 4.6364	Reactive groups: 1

Topological Properties
Globularity: 0.0828973	Sterimol/B1: 2.54186	Sterimol/B2: 3.86044	Sterimol/B3: 4.9447
Sterimol/B4: 6.90969	Sterimol/L: 19.4656

Surface and Volume Properties
Accessible surface: 656.388	Positive charged surface: 420.789	Negative charged surface: 235.6	Volume: 366
Hydrophobic surface: 496.69	Hydrophilic surface: 159.698

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02424847
NCID-ZINC04990881