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MMsINC code: MMs00580178

Type: Neutral
Formula: C₁₄H₁₆O₅S

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)/t9-,10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9298 kcal/mol

Physical Properties
Molecular Weight: 296.343 g/mol	logS: -2.26076	SlogP: 1.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0840274	Sterimol/B1: 2.70683	Sterimol/B2: 3.87162	Sterimol/B3: 4.52729
Sterimol/B4: 6.02922	Sterimol/L: 14.75

Surface and Volume Properties
Accessible surface: 487.105	Positive charged surface: 281.143	Negative charged surface: 205.962	Volume: 259.625
Hydrophobic surface: 257.604	Hydrophilic surface: 229.501

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00580179
CHEMBLOCK-ZINC04785166