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MMsINC code: MMs01778535

Type: Ionized
Formula: C₁₅H₁₇NO₈S-2

SMILES:

S(=O)(=O)(NCCCC(=O)[O-])c1cc(cc(OC)c1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C15H19NO8S/c1-23-11-8-10(5-6-14(19)20)9-12(15(11)24-2)25(21,22)16-7-3-4-13(17)18/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2831 kcal/mol

Physical Properties
Molecular Weight: 371.366 g/mol	logS: -2.39927	SlogP: -1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.137676	Sterimol/B1: 2.53593	Sterimol/B2: 2.60968	Sterimol/B3: 6.18943
Sterimol/B4: 8.54901	Sterimol/L: 17.7407

Surface and Volume Properties
Accessible surface: 612.084	Positive charged surface: 357.696	Negative charged surface: 254.389	Volume: 314.875
Hydrophobic surface: 322.44	Hydrophilic surface: 289.644

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

Parent related molecule:

MMs01778534
IBS-ZINC01836587