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MMsINC code: MMs03725857

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(Cc1cc(ccc1C)C)C(C(O)=O)C

InChI:

InChI=1/C12H16O2S/c1-8-4-5-9(2)11(6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.481 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.62121	SlogP: 3.27614	Reactive groups: 0

Topological Properties
Globularity: 0.0806219	Sterimol/B1: 2.3054	Sterimol/B2: 3.45387	Sterimol/B3: 3.60623
Sterimol/B4: 7.123	Sterimol/L: 13.5221

Surface and Volume Properties
Accessible surface: 457.839	Positive charged surface: 269.759	Negative charged surface: 188.079	Volume: 222.625
Hydrophobic surface: 319.31	Hydrophilic surface: 138.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03725858
PUBCHEM-ZINC06426285