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MMsINC code: MMs00580173

Type: Ionized
Formula: C₁₄H₁₄O₅S-2

SMILES:

S(C1CC(C(=O)[O-])C(CC1O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H16O5S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12,15H,6-7H2,(H,16,17)(H,18,19)/p-2/t9-,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0987 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.78166	SlogP: -0.9658	Reactive groups: 0

Topological Properties
Globularity: 0.149541	Sterimol/B1: 3.14858	Sterimol/B2: 4.24496	Sterimol/B3: 4.57629
Sterimol/B4: 4.73364	Sterimol/L: 13.9153

Surface and Volume Properties
Accessible surface: 474.141	Positive charged surface: 226.279	Negative charged surface: 247.862	Volume: 255.375
Hydrophobic surface: 279.267	Hydrophilic surface: 194.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 4

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:

MMs00580172
CHEMBLOCK-ZINC04785163