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MMsINC code: MMs03452369

Type: Neutral
Formula: C₁₇H₁₄O₇S

SMILES:

S(O)(=O)(=O)CCCOc1ccc2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C17H14O7S/c18-15-10-4-1-2-5-11(10)16(19)14-12(15)6-7-13(17(14)20)24-8-3-9-25(21,22)23/h1-2,4-7,20H,3,8-9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4378 kcal/mol

Physical Properties
Molecular Weight: 362.358 g/mol	logS: -3.79575	SlogP: 1.2586	Reactive groups: 0

Topological Properties
Globularity: 0.00943628	Sterimol/B1: 2.99569	Sterimol/B2: 3.09313	Sterimol/B3: 4.1123
Sterimol/B4: 4.66052	Sterimol/L: 19.6462

Surface and Volume Properties
Accessible surface: 579.16	Positive charged surface: 308.192	Negative charged surface: 270.968	Volume: 297.375
Hydrophobic surface: 344.303	Hydrophilic surface: 234.857

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs03452370
PUBCHEM-ZINC05934724