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MMsINC code: MMs03452370

Type: Ionized
Formula: C₁₇H₁₃O₇S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6361 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -3.86727	SlogP: 1.4817	Reactive groups: 0

Topological Properties
Globularity: 0.00950454	Sterimol/B1: 3.04199	Sterimol/B2: 3.04535	Sterimol/B3: 4.27619
Sterimol/B4: 4.47092	Sterimol/L: 19.2895

Surface and Volume Properties
Accessible surface: 572.533	Positive charged surface: 284.277	Negative charged surface: 288.257	Volume: 295.5
Hydrophobic surface: 352.998	Hydrophilic surface: 219.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs03452369
PUBCHEM-ZINC05934724