MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00015587

Type: Neutral
Formula: C₁₉H₁₄O₇S

SMILES:

S(O)(=O)(=O)c1ccccc1\C(=C/1\CC(=O)C(=O)C=C\1)\c1cc(O)c(O)cc1

InChI:

InChI=1/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-9,20,22H,10H2,(H,24,25,26)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.5 kcal/mol

Physical Properties
Molecular Weight: 386.38 g/mol	logS: -4.17679	SlogP: 1.49609	Reactive groups: 1

Topological Properties
Globularity: 0.377432	Sterimol/B1: 2.44081	Sterimol/B2: 2.78829	Sterimol/B3: 7.30281
Sterimol/B4: 9.69584	Sterimol/L: 12.2777

Surface and Volume Properties
Accessible surface: 561.861	Positive charged surface: 278.481	Negative charged surface: 283.379	Volume: 317.5
Hydrophobic surface: 286.712	Hydrophilic surface: 275.149

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00015588
ACROSORGANICS-ZINC03860835