MMsINC Database Search


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MMsINC code: MMs03540427

Type: Neutral
Formula: C₁₇H₁₀O₅S

SMILES:

S(O)(=O)(=O)c1cc2c(-c3c4c(cccc4c(O)cc3)C2=O)cc1

InChI:

InChI=1/C17H10O5S/c18-15-7-6-11-10-5-4-9(23(20,21)22)8-14(10)17(19)13-3-1-2-12(15)16(11)13/h1-8,18H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0717 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -5.80457	SlogP: 2.4378	Reactive groups: 0

Topological Properties
Globularity: 0.0141457	Sterimol/B1: 2.55902	Sterimol/B2: 2.78601	Sterimol/B3: 3.03944
Sterimol/B4: 7.24538	Sterimol/L: 14.5077

Surface and Volume Properties
Accessible surface: 495.531	Positive charged surface: 210.626	Negative charged surface: 262.763	Volume: 265.5
Hydrophobic surface: 293.981	Hydrophilic surface: 201.55

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03540428
PUBCHEM-ZINC06094261