MMsINC Database Search


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MMsINC code: MMs00637160

Type: Neutral
Formula: C₁₈H₁₈O₆S

SMILES:

S(c1cc(C(OCC)=O)c(O)cc1)c1cc(C(OCC)=O)c(O)cc1

InChI:

InChI=1/C18H18O6S/c1-3-23-17(21)13-9-11(5-7-15(13)19)25-12-6-8-16(20)14(10-12)18(22)24-4-2/h5-10,19-20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3795 kcal/mol

Physical Properties
Molecular Weight: 362.402 g/mol	logS: -4.92412	SlogP: 3.6024	Reactive groups: 0

Topological Properties
Globularity: 0.371714	Sterimol/B1: 2.44076	Sterimol/B2: 3.67646	Sterimol/B3: 6.38936
Sterimol/B4: 9.31515	Sterimol/L: 13.6345

Surface and Volume Properties
Accessible surface: 609.056	Positive charged surface: 391.117	Negative charged surface: 217.938	Volume: 326.5
Hydrophobic surface: 388.745	Hydrophilic surface: 220.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.