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MMsINC code: MMs00485136

Type: Neutral
Formula: C₁₂H₁₄O₃S

SMILES:

S(C(=O)C)CC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7808 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -2.55878	SlogP: 2.20957	Reactive groups: 0

Topological Properties
Globularity: 0.0638105	Sterimol/B1: 2.31817	Sterimol/B2: 3.81958	Sterimol/B3: 4.05483
Sterimol/B4: 4.1602	Sterimol/L: 15.0899

Surface and Volume Properties
Accessible surface: 452.861	Positive charged surface: 264.768	Negative charged surface: 188.094	Volume: 225
Hydrophobic surface: 325.97	Hydrophilic surface: 126.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00485137
BACHEM-ZINC04899636