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MMsINC code: MMs03545116

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

S(C(CO)c1ccccc1)CC(O)C(O)=O

InChI:

InChI=1/C11H14O4S/c12-6-10(8-4-2-1-3-5-8)16-7-9(13)11(14)15/h1-5,9-10,12-13H,6-7H2,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0833 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -1.94108	SlogP: 0.9942	Reactive groups: 0

Topological Properties
Globularity: 0.108848	Sterimol/B1: 2.59611	Sterimol/B2: 3.51385	Sterimol/B3: 4.35943
Sterimol/B4: 4.81489	Sterimol/L: 14.2772

Surface and Volume Properties
Accessible surface: 457.318	Positive charged surface: 280.141	Negative charged surface: 177.178	Volume: 220.5
Hydrophobic surface: 261.498	Hydrophilic surface: 195.82

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03545117
PUBCHEM-ZINC06116212